ChemSpider 2D Image | DJ2529000 | C12H14O2

DJ2529000

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID26617

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Featured data source



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

17598-02-6 [RN]
241-566-0 [EINECS]
25HLF91DGR
2H-1-Benzopyran, 7-methoxy-2,2-dimethyl- [ACD/Index Name]
5-17-04-00270 (Beilstein Handbook Reference) [Beilstein]
7-Methoxy-2,2-dimethyl-2H-1-benzopyran
7-Methoxy-2,2-dimethyl-2H-chromen [German] [ACD/IUPAC Name]
7-Methoxy-2,2-dimethyl-2H-chromene [ACD/IUPAC Name]
7-Méthoxy-2,2-diméthyl-2H-chromène [French] [ACD/IUPAC Name]
7-METHOXY-2,2-DIMETHYL-3-CHROMENE
More...

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

195855_ALDRICH [DBID]
AI3-36846 [DBID]
BRN 0133917 [DBID]
C09017 [DBID]
CHEBI:8368 [DBID]
NSC 318791 [DBID]
NSC318791 [DBID]
ZINC00406976 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1461 (estimated with error: 68) NIST Spectra mainlib_235551, replib_92467, replib_108083
      1440 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 17598026; Active phase: OV-101; Data type: Kovats RI; Authors: Kuiate, J.-R.; Zollo, P.-H.A.; Lamaty, G.; Menut, C.; Bessiere, J.-M., Composition of the essential oils from the leaves of two varieties of Aspilia africana (Pers.) C. D. Adams from Cameroon, Flavour Fragr. J., 14, 1999, 167-169.) NIST Spectra nist ri
      1478 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min =>180C=>20C/min =>280C; CAS no: 17598026; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Lima, M.A.S.; Barros, M.C.P.; Pinheiro, S.M.; do Nascimento, R.F.; de Abreu Matos, F.J.; Silveira, E.R., Volatile compositions of two Asteraceae from the north-east of Brazil: Ageratum conyzoides and Acritopappus confertus (Eupatorieae), Flavour Fragr. J., 20, 2005, 559-561.) NIST Spectra nist ri
      2046 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; End time: 40 min; CAS no: 17598026; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nebie, R.H.C.; Yameogo, R.T.; Belanger, A.; Sib, F.S., Composition chimique des huiles essentielles d'Ageratum conyzoides du Burkina Faso, C.R. Chim., 7, 2004, 1019-1022.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1428 (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: 17598026; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR, C.R. Chim., 9, 2006, 164-168.) NIST Spectra nist ri
      1467 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=> 4C/min =>180C =>10C/min =>250C; CAS no: 17598026; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Albuquerque, M.R.J.R.; Lemos, T.L.G.; Pessoa, O.D.L.; Nunes, E.P.; Nascimento, R.F.; Silveira, E.R., Chemical composition of the essential oil from Vernonia scorpioides (Asteraceae), Flavour Fragr. J., 22, 2007, 249-250.) NIST Spectra nist ri
      1455 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 70 C; End T: 220 C; CAS no: 17598026; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Ekundayo, O.; Laakso, I.; Hiltunen, R.; Seppanen, T., Rapid analyses of chromenes (benzopyrans) by gas chromatography-mass spectrometry, J. Chromatogr., 403, 1987, 358-362.) NIST Spectra nist ri
      2075 (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: 17598026; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR, C.R. Chim., 9, 2006, 164-168.) NIST Spectra nist ri
      2068 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 215 C; End time: 20 min; CAS no: 17598026; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.325 um; Data type: Normal alkane RI; Authors: Kasali, A.A.; Winterhalter, P.; Adio, A.M.; Knapp, H.; Bonnlander, B., Chromenes in Ageratum conyzoides L., Flavour Fragr. J., 17, 2002, 247-250.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 292.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 105.1±26.6 °C
Index of Refraction: 1.520
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.27
ACD/KOC (pH 5.5): 2010.97
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.27
ACD/KOC (pH 7.4): 2010.97
Polar Surface Area: 18 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 183.0±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) =  3.74
    Log Kow (Exper. database match) =  3.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00516  (Modified Grain method)
    BP  (exp database):  68 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.52
       log Kow used: 3.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.633 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (exp database)
  Log Kaw used:  -3.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7369
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6425
   Biowin6 (MITI Non-Linear Model):   0.6350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1858
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 6.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1816 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  707
      Log Koc:  2.849 

 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 = 1.879 (BCF = 75.77)
       log Kow used: 3.35 (expkow database)

 Volatilization from Water:
    Henry LC:  8.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.45  hours   (3.852 days)
    Half-Life from Model Lake :       1124  hours   (46.84 days)

 Removal In Wastewater Treatment:
    Total removal:              10.47  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.86  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0451          0.924        1000       
   Water     17.9            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.912           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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