ChemSpider 2D Image | 1,3-Dimethoxybenzene | C8H10O2

1,3-Dimethoxybenzene

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID8674

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

1,3-Dimethoxybenzene [ACD/IUPAC Name]
1,3-Diméthoxybenzène [French] [ACD/IUPAC Name]
1,3-Dimethoxybenzol [German] [ACD/IUPAC Name]
151-10-0 [RN]
Benzene, 1,3-dimethoxy- [ACD/Index Name]
[151-10-0]
1, 3-Dimethoxybenzene
1,3 dimethoxy benzene
1,3-Dimethoxy bengene
1,3-Dimethoxy benzene
More...

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

126306_ALDRICH [DBID]
83610_FLUKA [DBID]
AI3-00845 [DBID]
FEMA No. 2385 [DBID]
NSC 8699 [DBID]
NSC8699 [DBID]
W238503_ALDRICH [DBID]
ZINC00388167 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1059 (estimated with error: 68) NIST Spectra mainlib_352778, replib_3565, replib_228990, replib_288875
      1147 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 151100; 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
      1164 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 151100; 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
    • Retention Index (Normal Alkane):

      1143 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 151100; 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
      1158 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(20min) =>1.5C/min =>200C (4min) =>10C/min =>250C (120min); CAS no: 151100; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rogerson, F.S.S.; Azevedo, Z.; Fortunato, N.; de Freitas, V.A.P., 1,3-Dimethoxybenzene, a newly identified component of port wine, J. Sci. Food Agric., 82, 2002, 1287-1292.) NIST Spectra nist ri
      1167.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 151100; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri
      1132 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 151100; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1740 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 151100; 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
      1750.1 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 10C/min =>60C=> 3C/min =>200C (15min); CAS no: 151100; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Diaz, P.; Ibanez, E.; Senorans, F.J.; Reglero, G., Truffle aroma characterization by headspace solid-phase microextraction, J. Chromatogr. A, 1017, 2003, 207-214.) NIST Spectra nist ri
      1709 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(20min) =>1.5C/min =>200C (4min) =>10C/min =>250C (120min); CAS no: 151100; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rogerson, F.S.S.; Azevedo, Z.; Fortunato, N.; de Freitas, V.A.P., 1,3-Dimethoxybenzene, a newly identified component of port wine, J. Sci. Food Agric., 82, 2002, 1287-1292.) NIST Spectra nist ri
      1762 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C; CAS no: 151100; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 13, 1998, 185-188.) NIST Spectra nist ri
    • Retention Index (Linear):

      1138.8 (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: 151100; 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
      1181.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 151100; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1730 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 151100; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) 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: 217.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.60
ACD/KOC (pH 5.5): 313.90
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.60
ACD/KOC (pH 7.4): 313.90
Polar Surface Area: 18 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.15
    Log Kow (Exper. database match) =  2.21
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -52 deg C
    BP  (exp database):  217.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1105
       log Kow used: 2.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-005  atm-m3/mole
   Group Method:   3.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (exp database)
  Log Kaw used:  -3.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9456
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7252
   Biowin6 (MITI Non-Linear Model):   0.8458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6513
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 5.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  5.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  4.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.84
      Log Koc:  1.923 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.394  hours
    Half-Life from Model Lake :      113.8  hours   (4.74 days)

 Removal In Wastewater Treatment:
    Total removal:              59.04  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.37  percent
    Total to Air:               57.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            1.27         1000       
   Water     61.4            360          1000       
   Soil      37              720          1000       
   Sediment  0.279           3.24e+003    0          
     Persistence Time: 105 hr




                    

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