ChemSpider 2D Image | MFCD00008615 | C10H12O2

MFCD00008615

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID55329

More details:

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

1,2-Dimethoxy-4-vinylbenzene [ACD/IUPAC Name]
1,2-Diméthoxy-4-vinylbenzène [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4-vinylbenzol [German] [ACD/IUPAC Name]
228-962-9 [EINECS]
3,4-DIMETHOXY-1-VINYLBENZENE
3,4-DIMETHOXYSTYRENE
4-ethenyl-1,2-dimethoxybenzene
4-Vinyl-1,2-dimethoxybenzene
6380-23-0 [RN]
Benzene, 4-ethenyl-1,2-dimethoxy- [ACD/Index Name]
More...

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

50PLH4M73W [DBID]
154466_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 3138 [DBID]
UNII:50PLH4M73W [DBID]
UNII-50PLH4M73W [DBID]
ZINC00388339 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1261 (estimated with error: 68) NIST Spectra mainlib_71207

    • Retention Index (Normal Alkane):

      1368 (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: 4 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 6380230; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M., Volatile constituents of fermented sugar baits and their attraction to lepidopteran species, J. Agric. Food Chem., 53, 2005, 953-958.) NIST Spectra nist ri
      1354 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>9C/min =>130C =>2C/min =>230C; CAS no: 6380230; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A., A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples, Phytochemistry, 66, 2005, 1499-1514.) NIST Spectra nist ri
      1374 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 6380230; Active phase: Optima-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Jacquemond-Collet, I.; Bessiere, J.-M.; Hannedouche, S.; Bertrand, C.; Fouraste, I.; Moulis, C., Identification of the alkaloids of Galipea officinalis by gas chromatography-mass spectrometry, Phytochem. Anal., 12, 2001, 312-319.) NIST Spectra nist ri
      1372.4 (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: 6380230; 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
      1998 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 6380230; Active phase: CP-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mo, X.; Fan, W.; Xu, Y., Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage, J. of the Institute of Brewing, 115(4), 2009, 300-307.) NIST Spectra nist ri

    • Retention Index (Linear):

      1367.6 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 6380230; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri
      2040 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 6380230; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      2014 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 6380230; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      2039 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 6380230; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 259.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 95.9±21.3 °C
Index of Refraction: 1.531
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.51
ACD/KOC (pH 5.5): 761.65
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.51
ACD/KOC (pH 7.4): 761.65
Polar Surface Area: 18 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 163.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0796  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  443.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-006  atm-m3/mole
   Group Method:   1.86E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -3.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9332
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7651  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6581
   Biowin6 (MITI Non-Linear Model):   0.7141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5261
 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):  10 Pa (0.0751 mm Hg)
  Log Koa (Koawin est  ): 5.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4472 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.824 Hrs
   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): 1.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.8
      Log Koc:  2.428 

 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 = 1.256 (BCF = 18.02)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.711  hours
    Half-Life from Model Lake :      126.1  hours   (5.255 days)

 Removal In Wastewater Treatment:
    Total removal:              44.39  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:               42.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91            3.95         1000       
   Water     38.3            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.338           8.1e+003     0          
     Persistence Time: 224 hr

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