ChemSpider 2D Image | EM4903000 | C4H6Cl2


  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID557415
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,4-Dichlor-2-buten [German] [ACD/IUPAC Name]
(2E)-1,4-Dichloro-2-butene [ACD/IUPAC Name]
(2E)-1,4-Dichloro-2-butène [French] [ACD/IUPAC Name]
110-57-6 [RN]
2-Butene, 1,4-dichloro-, (2E)- [ACD/Index Name]
2-Butene, 1,4-dichloro-, (E)-

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

1719693 [DBID]
92HZ946H7Y [DBID]
35585_FLUKA [DBID]
AI3-52332 [DBID]
BRN 1361446 [DBID]
BRN 1719693 [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: 155.5±0.0 °C at 760 mmHg
    Vapour Pressure: 3.9±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 37.6±3.0 kJ/mol
    Flash Point: 54.4±0.0 °C
    Index of Refraction: 1.459
    Molar Refractivity: 30.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.82
    ACD/KOC (pH 5.5): 316.17
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.82
    ACD/KOC (pH 7.4): 316.17
    Polar Surface Area: 0 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 28.1±3.0 dyne/cm
    Molar Volume: 110.9±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) =  2.60
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  157.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -52.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.57  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -48 deg C
        BP  (exp database):  152.5 deg C
        VP  (exp database):  4.09E+00 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  580.2
           log Kow used: 2.60 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  850 mg/L (25 deg C)
            Exper. Ref:  ALBANESE,V ET AL. (1987)
         Water Sol (Exper. database match) =  580 mg/L (25 deg C)
            Exper. Ref:  ALBANESE,V ET AL. (1987)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  929.99 mg/L
        Wat Sol (Exper. database match) =  850.00
           Exper. Ref:  ALBANESE,V ET AL. (1987)
        Wat Sol (Exper. database match) =  580.00
           Exper. Ref:  ALBANESE,V ET AL. (1987)
     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:   5.35E-004  atm-m3/mole
       Exper Database: 6.64E-04  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.012E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.60  (KowWin est)
      Log Kaw used:  -0.459  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  3.059
          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):  545 Pa (4.09 mm Hg)
      Log Koa (Koawin est  ): 3.059
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.5E-009 
           Octanol/air (Koa) model:  2.81E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.99E-007 
           Mackay model           :  4.4E-007 
           Octanol/air (Koa) model:  2.25E-008 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.2865 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  37.6762 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    3.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    3.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.070875 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     0.141750 E-17 cm3/molecule-sec [Trans-]
          Half-Life =    16.169 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     8.085 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 3.19E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  149
          Log Koc:  2.173 
     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 = 1.301 (BCF = 20)
           log Kow used: 2.60 (estimated)
     Volatilization from Water:
        Henry LC:  0.000664 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      2.127  hours
        Half-Life from Model Lake :      116.9  hours   (4.873 days)
     Removal In Wastewater Treatment:
        Total removal:              24.74  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.83  percent
        Total to Air:               21.83  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.7             7.56         1000       
       Water     23.9            900          1000       
       Soil      74.2            1.8e+003     1000       
       Sediment  0.236           8.1e+003     0          
         Persistence Time: 410 hr

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