ChemSpider 2D Image | 4-Vinylbenzoyl chloride | C9H7ClO

4-Vinylbenzoyl chloride

  • Molecular FormulaC9H7ClO
  • Average mass166.604 Da
  • Monoisotopic mass166.018539 Da
  • ChemSpider ID9227190

More details:

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

4-Vinylbenzoyl chloride [ACD/IUPAC Name]
4-Vinylbenzoylchlorid [German] [ACD/IUPAC Name]
Benzoyl chloride, 4-ethenyl- [ACD/Index Name]
Chlorure de 4-vinylbenzoyle [French] [ACD/IUPAC Name]
100304-88-9 [RN]
1565-41-9 [RN]
4-ETHENYLBENZOYL CHLORIDE
4-ETHENYLBENZOYL CHLORIDE|4-ETHENYLBENZOYL CHLORIDE
4-vinyl benzoyl chloride
Benzoyl chloride, 4-ethenyl- (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 251.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 109.1±14.6 °C
    Index of Refraction: 1.584
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.10
    ACD/KOC (pH 5.5): 736.49
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.10
    ACD/KOC (pH 7.4): 736.49
    Polar Surface Area: 17 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 141.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.048  (Modified Grain method)
    Subcooled liquid VP: 0.0529 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):  642.3
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  826.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.6554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2679
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 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):  7.05 Pa (0.0529 mm Hg)
  Log Koa (Koawin est  ): 4.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  1.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9711 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 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): 2.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.101 (BCF = 12.61)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.51  hours
    Half-Life from Model Lake :      244.7  hours   (10.2 days)

 Removal In Wastewater Treatment:
    Total removal:               6.06  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:                3.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           5.4          1000       
   Water     27.1            360          1000       
   Soil      72              720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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