ChemSpider 2D Image | UC7400000 | C4H6Cl2


  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID15073

More details:

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

1871-57-4 [RN]
1-Propene, 3-chloro-2- (chloromethyl)-
1-Propene, 3-chloro-2-(chloromethyl)- [ACD/Index Name]
217-489-3 [EINECS]
3-Chlor-2-(chlormethyl)-1-propen [German] [ACD/IUPAC Name]
3-Chloro-2-(chloromethyl)-1-propene [ACD/IUPAC Name]
3-Chloro-2-(chlorométhyl)-1-propène [French] [ACD/IUPAC Name]

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

1560178 [DBID]
24101_FLUKA [DBID]
BRN 1560178 [DBID]
NSC 88138 [DBID]
NSC88138 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 138.0±0.0 °C at 760 mmHg
    Vapour Pressure: 8.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.0±3.0 kJ/mol
    Flash Point: 36.7±0.0 °C
    Index of Refraction: 1.445
    Molar Refractivity: 29.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 33.15
    ACD/KOC (pH 5.5): 426.59
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.15
    ACD/KOC (pH 7.4): 426.59
    Polar Surface Area: 0 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 26.0±3.0 dyne/cm
    Molar Volume: 112.2±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) =  2.73
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  142.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -62.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.96  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -14 deg C
        BP  (exp database):  138 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  445.1
           log Kow used: 2.73 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  714.83 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Halides
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.88E-002  atm-m3/mole
       Group Method:   8.10E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.572E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.73  (KowWin est)
      Log Kaw used:  -0.114  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.844
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4653
       Biowin2 (Non-Linear Model)     :   0.0779
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4537
       Biowin6 (MITI Non-Linear Model):   0.1907
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7117
     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):  855 Pa (6.41 mm Hg)
      Log Koa (Koawin est  ): 2.844
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.51E-009 
           Octanol/air (Koa) model:  1.71E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.27E-007 
           Mackay model           :  2.81E-007 
           Octanol/air (Koa) model:  1.37E-008 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  30.3985 E-12 cm3/molecule-sec
          Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.222 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.141750 E-17 cm3/molecule-sec
          Half-Life =     8.085 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  130.8
          Log Koc:  2.117 
     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 = 1.405 (BCF = 25.4)
           log Kow used: 2.73 (estimated)
     Volatilization from Water:
        Henry LC:  0.00081 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.949  hours
        Half-Life from Model Lake :        115  hours   (4.792 days)
     Removal In Wastewater Treatment:
        Total removal:              28.25  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     3.23  percent
        Total to Air:               24.93  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.64            7.58         1000       
       Water     22.1            900          1000       
       Soil      75.9            1.8e+003     1000       
       Sediment  0.283           8.1e+003     0          
         Persistence Time: 427 hr

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