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ChemSpider 2D Image | 2-vinylanisole | C9H10O

2-vinylanisole

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID13838042

More details:

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

1-Ethenyl-2-methoxybenzene
1-Methoxy-2-vinylbenzene [ACD/IUPAC Name]
1-Methoxy-2-vinyl-benzene
1-Méthoxy-2-vinylbenzène [French] [ACD/IUPAC Name]
1-Methoxy-2-vinylbenzol [German] [ACD/IUPAC Name]
210-294-4 [EINECS]
2-Methoxystyrene
2-VINYL ANISOLE
2-vinylanisole
612-15-7 [RN]
More...

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

G0I9DYE185 [DBID]
UNII:G0I9DYE185 [DBID]
563064_ALDRICH [DBID]
FEMA No. 3248 [DBID]
UNII-G0I9DYE185 [DBID]
UPCMLD00WCRH4-146 [DBID]
UPCMLD00WCRH4-146:002 [DBID]
UPCMLD00WCRH4-146:003 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 198.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 70.6±8.0 °C
Index of Refraction: 1.542
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.75
ACD/KOC (pH 5.5): 806.79
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.75
ACD/KOC (pH 7.4): 806.79
Polar Surface Area: 9 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 139.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.353  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  197 deg C
    Subcooled liquid VP: 0.383 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):  254.4
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-004  atm-m3/mole
   Group Method:   2.28E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -2.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8156
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.6365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3322
 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):  51.1 Pa (0.383 mm Hg)
  Log Koa (Koawin est  ): 5.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-008 
       Octanol/air (Koa) model:  3.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  2.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3468 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.711 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): 3.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  376.3
      Log Koc:  2.575 

 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 = 1.591 (BCF = 39.03)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.479  hours
    Half-Life from Model Lake :      113.3  hours   (4.72 days)

 Removal In Wastewater Treatment:
    Total removal:              49.89  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:               45.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             3.83         1000       
   Water     27.1            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.436           3.24e+003    0          
     Persistence Time: 241 hr

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