ChemSpider 2D Image | 2681 | C8H10O

2681

  • Molecular FormulaC8H10O
  • Average mass122.164 Da
  • Monoisotopic mass122.073166 Da
  • ChemSpider ID13865438

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

104-93-8 [RN]
149929-40-8 [RN]
1-Methoxy-4-methylbenzene [ACD/IUPAC Name]
1-Méthoxy-4-méthylbenzène [French] [ACD/IUPAC Name]
1-Methoxy-4-methylbenzol [German] [ACD/IUPAC Name]
203-253-7 [EINECS]
2681
4-Methoxytoluene
4-Methylanisole
Benzene, 1-methoxy-4-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10FAI0OR9W [DBID]
6CFH64Q3EV [DBID]
148091_ALDRICH [DBID]
61050_FLUKA [DBID]
AI3-07621 [DBID]
FEMA No. 2681 [DBID]
FEMA Number 2681 [DBID]
HSDB 5363 [DBID]
NSC 6254 [DBID]
NSC6254 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      983 (estimated with error: 68) NIST Spectra mainlib_229326, replib_118541, replib_109082
      1005 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 104938; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Kovats RI; Authors: Kasali, A.A.; Adio, A.M.; Oyedeji, A.O.; Eshilokun, A.O.; Adefenwa, M., Volatile constituents of Boswellia serrata Roxb. (Burseraceae) bark, Flavour Fragr. J., 17, 2002, 462-464.) NIST Spectra nist ri
      986.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 104938; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1003 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 100 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 90 C; End T: 220 C; CAS no: 104938; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Gaydou, E.M.; Randriamiharisoa, R.; Bianchini, J.-P., Composition of the essential oil of ylang-ylang (Canaga odorata Hook Fil. et Thomson forma genuina) from Madagascar, J. Agric. Food Chem., 34(3), 1986, 481-487.) NIST Spectra nist ri
      1029.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 104938; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri
      1020 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 104938; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1036 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 104938; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1446 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 104938; Active phase: Supelcowax-10; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K.C.; Teng, Y.E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 6, 1994, 453-458.) NIST Spectra nist ri
      1434 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 210 C; CAS no: 104938; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Gaydou, E.M.; Randriamiharisoa, R.; Bianchini, J.-P., Composition of the essential oil of ylang-ylang (Canaga odorata Hook Fil. et Thomson forma genuina) from Madagascar, J. Agric. Food Chem., 34(3), 1986, 481-487.) NIST Spectra nist ri
      1461 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 160 C; CAS no: 104938; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Whitehead, A., Thermal degradation of polymers. XV. Vacuum pyrolysis studies on poly(p-methoxystyrene) and poly(p-hydroxystyrene), J. Appl. Polym. Sci., 21, 1977, 1199-1213.) NIST Spectra nist ri
      1461.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 160 C; CAS no: 104938; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Whitehead, A., Thermal degradation of polymers. XV. Vacuum pyrolysis studies on poly(p-methoxystyrene) and poly(p-hydroxystyrene), J. Appl. Polym. Sci., 21, 1977, 1199-1213.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1005 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104938; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 104938; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104938; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 104938; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fekam Boyom, F.; Ngouana, V.; Amvam Zollo, P.H.; Menut, C.; Bessiere, J.M.; Gut, J.; Rosenthal, P.J., Composition and anti-plasmodial activities of essential oils from some Cameroonian medicinal plants, Phytochemistry, 64, 2003, 1269-1275.) NIST Spectra nist ri
      1011 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 104938; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      994 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 300 C; Start time: 5 min; CAS no: 104938; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
      997 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 104938; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104.) NIST Spectra nist ri
      1001 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 104938; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1007.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 104938; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1024.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 104938; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri
      1441 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 80 min; Start time: 8 min; CAS no: 104938; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei A.; Shibamoto T., Antioxidant activities and volatile constituents of various essential oils, J. Agric. Food Chem., 55, 2007, 1737-1742.) NIST Spectra nist ri
      1415 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104938; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1432 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 104938; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 104938; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1409 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 104938; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 18, 1995, 101-104.) NIST Spectra nist ri
    • Retention Index (Linear):

      1004 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 80 C; End T: 270 C; CAS no: 104938; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Linear RI; Authors: Ziegenbein, F.C.; Hanssen, H.-P.; Konig, W.A., Secondary metabolites from Ganoderma lucidum and Spongiporus leucomallellus, Phytochemistry, 67, 2006, 202-211., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 80 C; End T: 270 C; CAS no: 104938; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Ziegenbein, F.C.; Hanssen, H.-P.; Konig, W.A., Chemical constituents of the essential oils of three wood-rotting fungi, Flavour Fragr. J., 21, 2006, 813-816.) NIST Spectra nist ri
      1009 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 104938; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tam, N.T.; Thuam, D.T.; Bighelli, A.; Castola, V.; Muselli, A.; Richomme, P.; Casanova, J., Baeckea frutescens leaf oil from Vietnam: composition and chemical variability, Flavour Fragr. J., 19, 2004, 217-220.) NIST Spectra nist ri
      1015 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 0 min; CAS no: 104938; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boyom, F.F.; Assembe, E.Z.; Zollo, P.H.A.; Agnaniet, H.; Menut, C.; Bessiere, J.M., Aromatic plants of tropical central Africa. Part XLII. Volatile components from Antidesma laciniatum Muell. Arg. Var. laciniatum growing in Cameroon, Flavour Fragr. J., 18, 2003, 451-453.) NIST Spectra nist ri
      1003 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 104938; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Warthen, J.D.; Lee, C.-J.; Jang, E.B.; Lance, D.R.; McInnis, D.O., Volatile, potential attractants from ripe coffee fruit for female Mediterranean fruit fly, J. Chem. Ecol., 23(7), 1997, 1891-1900.) NIST Spectra nist ri
      999.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 104938; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 104938; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1024 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 270 C; End time: 20 min; CAS no: 104938; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656.) NIST Spectra nist ri
      1021 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 104938; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 91, 2005, 621-632.) NIST Spectra nist ri
      1019 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 104938; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665.) NIST Spectra nist ri
      1020 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 104938; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352.) NIST Spectra nist ri
      1026 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 104938; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 67, 2000, 273-285.) NIST Spectra nist ri
      1018 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 104938; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Dubis, E.N.; Slowikowski, A.; Wojciuk, E., Group identification of essential oils components using partition coefficients in a hexane-acetonitrile system, J. Chromatogr. A, 814, 1998, 253-260.) NIST Spectra nist ri
      1430 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 104938; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tam, N.T.; Thuam, D.T.; Bighelli, A.; Castola, V.; Muselli, A.; Richomme, P.; Casanova, J., Baeckea frutescens leaf oil from Vietnam: composition and chemical variability, Flavour Fragr. J., 19, 2004, 217-220.) NIST Spectra nist ri
      1446 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 104938; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 174.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 53.3±0.0 °C
Index of Refraction: 1.494
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.47
ACD/KOC (pH 5.5): 701.89
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.47
ACD/KOC (pH 7.4): 701.89
Polar Surface Area: 9 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 129.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.62
    Log Kow (Exper. database match) =  2.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -32 deg C
    BP  (exp database):  175.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  527.1
       log Kow used: 2.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-004  atm-m3/mole
   Group Method:   4.66E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.660E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (exp database)
  Log Kaw used:  -1.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6187
   Biowin6 (MITI Non-Linear Model):   0.7556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1810
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  145 Pa (1.09 mm Hg)
  Log Koa (Koawin est  ): 4.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-008 
       Octanol/air (Koa) model:  7.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-007 
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  6.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3265 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.8
      Log Koc:  2.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.348 (BCF = 22.29)
       log Kow used: 2.66 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.267  hours
    Half-Life from Model Lake :      106.5  hours   (4.437 days)

 Removal In Wastewater Treatment:
    Total removal:              65.46  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:               63.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.37            9.39         1000       
   Water     45.3            360          1000       
   Soil      48              720          1000       
   Sediment  0.411           3.24e+003    0          
     Persistence Time: 140 hr




                    

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