ChemSpider 2D Image | acetylene dichloride | C2H2Cl2

acetylene dichloride

  • Molecular FormulaC2H2Cl2
  • Average mass96.943 Da
  • Monoisotopic mass95.953354 Da
  • ChemSpider ID10438

More details:

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

(E)-1,2-Dichlorethen [German] [ACD/IUPAC Name]
(E)-1,2-Dichloroethene [ACD/IUPAC Name]
(E)-1,2-Dichloroéthène [French] [ACD/IUPAC Name]
540-59-0 [RN]
acetylene dichloride
Dichloro-1,2-ethylene [French]
ethene, 1,2-dichloro- [ACD/Index Name]
Ethene, 1,2-dichloro-, (E)- [ACD/Index Name]

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

NCGC00091531-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 47.7±0.0 °C at 760 mmHg
Vapour Pressure: 333.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.9±3.0 kJ/mol
Flash Point: 6.1±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.98
ACD/KOC (pH 5.5): 264.20
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.98
ACD/KOC (pH 7.4): 264.20
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 77.9±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) =  1.98
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  254  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57 deg C
    BP  (exp database):  55 deg C
    VP  (exp database):  2.01E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1958
       log Kow used: 2.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6410 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)
     Water Sol (Exper. database match) =  4520 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)
     Water Sol (Exper. database match) =  3500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2153.5 mg/L
    Wat Sol (Exper. database match) =  6410.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)
    Wat Sol (Exper. database match) =  4520.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-002  atm-m3/mole
   Group Method:   1.94E-002  atm-m3/mole
   Exper Database: 4.08E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (exp database)
  Log Kaw used:  -0.778  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.868
      Log Koa (experimental database):  2.560

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4786
   Biowin2 (Non-Linear Model)     :   0.1117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4383
   Biowin6 (MITI Non-Linear Model):   0.1833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6597
 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):  2.68E+004 Pa (201 mm Hg)
  Log Koa (Exp database): 2.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-010 
       Octanol/air (Koa) model:  8.91E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-009 
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  7.13E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4872 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   2.8224 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.300 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.790 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001789 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   640.478 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   320.239 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.5E-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 = 0.909 (BCF = 8.115)
       log Kow used: 2.09 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00408 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.146  hours
    Half-Life from Model Lake :      95.06  hours   (3.961 days)

 Removal In Wastewater Treatment:
    Total removal:              62.25  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               61.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.7            98.7         1000       
   Water     50.9            900          1000       
   Soil      18.2            1.8e+003     1000       
   Sediment  0.219           8.1e+003     0          
     Persistence Time: 162 hr


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