ChemSpider 2D Image | 3-Chloro(3,3-~2~H_2_)-1-propene | C3H3D2Cl


  • Molecular FormulaC3H3D2Cl
  • Average mass78.537 Da
  • Monoisotopic mass78.020531 Da
  • ChemSpider ID8617067
  • Non-standard isotope - Non-standard isotope

More details:

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

1-Propene-3,3-d2, 3-chloro- [ACD/Index Name]
3-Chlor(3,3-2H2)-1-propen [German] [ACD/IUPAC Name]
3-Chloro(3,3-2H2)-1-propene [ACD/IUPAC Name]
3-Chloro(3,3-2H2)-1-propène [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 41.6±9.0 °C at 760 mmHg
Vapour Pressure: 416.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.4±3.0 kJ/mol
Flash Point: -28.9±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.06
ACD/KOC (pH 5.5): 253.93
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.06
ACD/KOC (pH 7.4): 253.93
Polar Surface Area: 0 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 20.1±3.0 dyne/cm
Molar Volume: 84.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  61.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -99.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -134.5 deg C
    BP  (exp database):  45.1 deg C
    VP  (exp database):  3.68E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2968
       log Kow used: 1.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3370 mg/L (25 deg C)
        Exper. Ref:  DILLING,WL (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2919.6 mg/L
    Wat Sol (Exper. database match) =  3370.00
       Exper. Ref:  DILLING,WL (1977)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-002  atm-m3/mole
   Group Method:   9.30E-003  atm-m3/mole
   Exper Database: 1.10E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -0.347  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.5479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 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):  4.91E+004 Pa (368 mm Hg)
  Log Koa (Koawin est  ): 2.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-011 
       Octanol/air (Koa) model:  4.65E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-009 
       Mackay model           :  4.89E-009 
       Octanol/air (Koa) model:  3.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3429 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.788 (BCF = 6.136)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9393  hours   (56.36 min)
    Half-Life from Model Lake :       83.6  hours   (3.483 days)

 Removal In Wastewater Treatment:
    Total removal:              81.22  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.76  percent
    Total to Air:               80.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.9            13.9         1000       
   Water     73.5            360          1000       
   Soil      10.4            720          1000       
   Sediment  0.241           3.24e+003    0          
     Persistence Time: 85 hr


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