ChemSpider 2D Image | 1,1,2,2-Tetrachloroethane | C2H2Cl4


  • Molecular FormulaC2H2Cl4
  • Average mass167.849 Da
  • Monoisotopic mass165.891068 Da
  • ChemSpider ID6342

More details:

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

1,1,2,2-Tetrachlorethan [German] [ACD/IUPAC Name]
1,1,2,2-Tetrachloroethane [ACD/IUPAC Name]
1,1,2,2-Tétrachloroéthane [French] [ACD/IUPAC Name]
246-842-4 [EINECS]
251-634-1 [EINECS]
33685-54-0 [RN]
79-34-5 [RN]
Ethane, 1,1,2,2-tetrachloro- [ACD/Index Name]
(CHCl2)2 [Formula]

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

02579_FLUKA [DBID]
02664_FLUKA [DBID]
86962_FLUKA [DBID]
AI3-04597 [DBID]
BRN 0969206 [DBID]
BRN 1209426 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 142.0±8.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.0 kJ/mol
Flash Point: 42.6±15.8 °C
Index of Refraction: 1.480
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.84
ACD/KOC (pH 5.5): 554.66
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.84
ACD/KOC (pH 7.4): 554.66
Polar Surface Area: 0 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 107.8±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) =  2.19
    Log Kow (Exper. database match) =  2.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43.8 deg C
    BP  (exp database):  146.5 deg C
    VP  (exp database):  1.33E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  572.7
       log Kow used: 2.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2830 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)
     Water Sol (Exper. database match) =  2870 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1854.8 mg/L
    Wat Sol (Exper. database match) =  2830.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)
    Wat Sol (Exper. database match) =  2870.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-003  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
   Exper Database: 3.67E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (exp database)
  Log Kaw used:  -1.824  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2221
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1355  (months      )
   Biowin4 (Primary Survey Model) :   3.2031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4458
 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):  1.77E+003 Pa (13.3 mm Hg)
  Log Koa (Koawin est  ): 4.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-009 
       Octanol/air (Koa) model:  4.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-008 
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  3.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2017 E-12 cm3/molecule-sec
      Half-Life =    53.030 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.462  days   
  Kb Half-Life at pH 7:      54.621  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.140 (BCF = 13.81)
       log Kow used: 2.39 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000367 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.389  hours
    Half-Life from Model Lake :      145.6  hours   (6.067 days)

 Removal In Wastewater Treatment:
    Total removal:              16.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:               14.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.9            1.03e+003    1000       
   Water     22.5            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 568 hr


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