ChemSpider 2D Image | MFCD00018841 | C2HBr2Cl3

MFCD00018841

  • Molecular FormulaC2HBr2Cl3
  • Average mass291.196 Da
  • Monoisotopic mass287.751038 Da
  • ChemSpider ID102613

More details:

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

1,2-Dibrom-1,1,2-trichlorethan [German] [ACD/IUPAC Name]
1,2-DIBROMO-1,1,2-TRICHLOROETHANE [ACD/IUPAC Name]
1,2-Dibromo-1,1,2-trichloroéthane [French] [ACD/IUPAC Name]
13749-38-7 [RN]
237-330-1 [EINECS]
Ethane, 1,2-dibromo-1,1,2-trichloro- [ACD/Index Name]
MFCD00018841
1,2-Dibromotrichloro ethane
Ethane,1,2-dibromo-1,1,2-trichloro-

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

533858_ALDRICH [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 202.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 89.4±8.5 °C
Index of Refraction: 1.588
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.09
ACD/KOC (pH 5.5): 2932.94
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.09
ACD/KOC (pH 7.4): 2932.94
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 122.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.224  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.3
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -2.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0015
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8819  (months      )
   Biowin4 (Primary Survey Model) :   3.0431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0102
 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):  27.6 Pa (0.207 mm Hg)
  Log Koa (Koawin est  ): 5.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  2.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-006 
       Mackay model           :  8.7E-006 
       Octanol/air (Koa) model:  1.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0142 E-12 cm3/molecule-sec
      Half-Life =   750.980 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.185E+004  L/mol-sec
  Kb Half-Life at pH 8:      11.206  seconds
  Kb Half-Life at pH 7:       1.868  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.835 (BCF = 68.45)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.33  hours
    Half-Life from Model Lake :        354  hours   (14.75 days)

 Removal In Wastewater Treatment:
    Total removal:              11.64  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.78  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.8             1.8e+004     1000       
   Water     12.6            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.638           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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