ChemSpider 2D Image | MFCD00037531 | C2D4Cl2

MFCD00037531

  • Molecular FormulaC2D4Cl2
  • Average mass102.984 Da
  • Monoisotopic mass101.994110 Da
  • ChemSpider ID18663802
  • Non-standard isotope - Non-standard isotope


More details:






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

1,2-Dichlor(2H4)ethan [German] [ACD/IUPAC Name]
1,2-Dichloro(2H4)ethane [ACD/IUPAC Name]
1,2-Dichloro(2H4)éthane [French] [ACD/IUPAC Name]
1,2-Dichloroethane-d4
17060-07-0 [RN]
Ethane-d4, 1,2-dichloro- [ACD/Index Name]
Ethylene-d4 dichloride
MFCD00037531
1,2-dichloro- ?Ethane-1,1,2,2-d4 (8CI,9CI)
1,2-dichloro-1,1,2,2-tetradeuterioethane
More...

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

396540_ALDRICH [DBID]
442228_SUPELCO [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 83.5±0.0 °C at 760 mmHg
Vapour Pressure: 83.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.0±0.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.85
ACD/KOC (pH 5.5): 204.28
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 204.28
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 84.3±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) =  1.83
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  75.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.5 deg C
    BP  (exp database):  83.5 deg C
    VP  (exp database):  7.89E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6414
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8600 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)
     Water Sol (Exper. database match) =  5100 mg/L ( deg C)
        Exper. Ref:  KUHN,W & SANDER,R (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3946.8 mg/L
    Wat Sol (Exper. database match) =  8600.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)
    Wat Sol (Exper. database match) =  5100.00
       Exper. Ref:  KUHN,W & SANDER,R (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-002  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
   Exper Database: 1.18E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -1.317  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.797
      Log Koa (experimental database):  2.780

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4777
   Biowin2 (Non-Linear Model)     :   0.1089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.3207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8587
 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):  1.05E+004 Pa (78.9 mm Hg)
  Log Koa (Exp database): 2.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-010 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-008 
       Mackay model           :  2.28E-008 
       Octanol/air (Koa) model:  1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2555 E-12 cm3/molecule-sec
      Half-Life =    41.856 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-008 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.686E-007  L/mol-sec
  Kb Half-Life at pH 8: 4.687E+004  years  
  Kb Half-Life at pH 7: 4.687E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00118 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.509  hours
    Half-Life from Model Lake :      99.87  hours   (4.161 days)

 Removal In Wastewater Treatment:
    Total removal:              34.04  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               32.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37              1.04e+003    1000       
   Water     44.5            900          1000       
   Soil      18.3            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 208 hr




                    

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