ChemSpider 2D Image | MFCD00190403 | C2H3D2Cl

MFCD00190403

  • Molecular FormulaC2H3D2Cl
  • Average mass66.526 Da
  • Monoisotopic mass66.020531 Da
  • ChemSpider ID17344935

  • Non-standard isotope - Non-standard isotope

More details:

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

3652-86-6 [RN]
Chlor(1,1-2H2)ethan [German] [ACD/IUPAC Name]
Chloro(1,1-2H2)ethane [ACD/IUPAC Name]
Chloro(1,1-2H2)éthane [French] [ACD/IUPAC Name]
Chloroethane-1,1-d2
Ethane-1,1-d2, 1-chloro-
Ethane-d2, 1-chloro- [ACD/Index Name]
Ethyl-1,1-d2 chloride
MFCD00190403
Chloroethane-1,1-d2 (gas)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

588059_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 12.7±3.0 °C at 760 mmHg
Vapour Pressure: 1169.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.0±3.0 kJ/mol
Flash Point: -56.7±2.8 °C
Index of Refraction: 1.362
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.64
ACD/KOC (pH 5.5): 176.22
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.64
ACD/KOC (pH 7.4): 176.22
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 18.0±3.0 dyne/cm
Molar Volume: 72.9±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) =  1.58
    Log Kow (Exper. database match) =  1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  37.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -111.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -138.7 deg C
    BP  (exp database):  12.3 deg C
    VP  (exp database):  1.01E+03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8218
       log Kow used: 1.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6710 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8192 mg/L
    Wat Sol (Exper. database match) =  6710.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-002  atm-m3/mole
   Group Method:   9.09E-003  atm-m3/mole
   Exper Database: 1.11E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (exp database)
  Log Kaw used:  -0.343  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6054
   Biowin2 (Non-Linear Model)     :   0.5597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5711
   Biowin6 (MITI Non-Linear Model):   0.6161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.35E+005 Pa (1.01E+003 mm Hg)
  Log Koa (Koawin est  ): 1.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-011 
       Octanol/air (Koa) model:  1.46E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-010 
       Mackay model           :  1.78E-009 
       Octanol/air (Koa) model:  1.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4039 E-12 cm3/molecule-sec
      Half-Life =    26.483 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.170E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.877E+009  years  
  Kb Half-Life at pH 7: 1.877E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0111 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      0.862  hours   (51.72 min)
    Half-Life from Model Lake :      76.76  hours   (3.198 days)

 Removal In Wastewater Treatment:
    Total removal:              81.34  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.60  percent
    Total to Air:               80.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52              624          1000       
   Water     44.5            360          1000       
   Soil      3.38            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 141 hr

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