ChemSpider 2D Image | m-isopropenylchlorobenzene | C9H9Cl

m-isopropenylchlorobenzene

  • Molecular FormulaC9H9Cl
  • Average mass152.621 Da
  • Monoisotopic mass152.039276 Da
  • ChemSpider ID66975

More details:

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

1712-71-6 [RN]
1-Chlor-3-isopropenylbenzol [German] [ACD/IUPAC Name]
1-Chloro-3-(1-methylethenyl)benzene
1-Chloro-3-(prop-1-en-2-yl)benzene
1-Chloro-3-isopropenylbenzene [ACD/IUPAC Name]
1-Chloro-3-isopropénylbenzène [French] [ACD/IUPAC Name]
216-985-7 [EINECS]
Benzene, 1-chloro-3-(1-methylethenyl)- [ACD/Index Name]
m-isopropenylchlorobenzene
Styrene, m-chloro-α-methyl-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 207.6±19.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.6±3.0 kJ/mol
    Flash Point: 74.2±8.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 560.61
    ACD/KOC (pH 5.5): 3229.19
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 560.61
    ACD/KOC (pH 7.4): 3229.19
    Polar Surface Area: 0 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 147.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.438  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.9
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -0.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.2361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3099
   Biowin6 (MITI Non-Linear Model):   0.1762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1745
 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):  53.3 Pa (0.4 mm Hg)
  Log Koa (Koawin est  ): 4.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  2.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-006 
       Mackay model           :  4.5E-006 
       Octanol/air (Koa) model:  1.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8256 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.447 (BCF = 279.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00321 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.486  hours
    Half-Life from Model Lake :      119.8  hours   (4.992 days)

 Removal In Wastewater Treatment:
    Total removal:              67.07  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    26.82  percent
    Total to Air:               40.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           1.42         1000       
   Water     10.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  3.05            8.1e+003     0          
     Persistence Time: 779 hr

    Click to predict properties on the Chemicalize site


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