ChemSpider 2D Image | KH9366000 | C2Br2Cl4

KH9366000

  • Molecular FormulaC2Br2Cl4
  • Average mass325.641 Da
  • Monoisotopic mass321.712067 Da
  • ChemSpider ID62634

More details:






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

1,2-Dibrom-1,1,2,2-tetrachlorethan [German] [ACD/IUPAC Name]
1,2-Dibromo-1,1,2,2-tetrachloroethane [ACD/IUPAC Name]
1,2-Dibromo-1,1,2,2-tétrachloroéthane [French] [ACD/IUPAC Name]
1,2-Dibromotetrachloroethane
211-136-7 [EINECS]
630-25-1 [RN]
Ethane, 1,2-dibromo-1,1,2,2-tetrachloro- [ACD/Index Name]
KH9366000
MFCD00000780 [MDL number]
[630-25-1]
More...

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

0SGG217EFR [DBID]
133396_ALDRICH [DBID]
34380_FLUKA [DBID]
AI3-63171 [DBID]
BRN 1699471 [DBID]
CCRIS 4693 [DBID]
UNII:0SGG217EFR [DBID]
UNII-0SGG217EFR [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 219.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 104.9±8.5 °C
Index of Refraction: 1.607
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1663.11
ACD/KOC (pH 5.5): 7032.89
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1663.11
ACD/KOC (pH 7.4): 7032.89
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 133.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    MP  (exp database):  202.5 deg C
    Subcooled liquid VP: 0.111 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.185
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3132
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7394  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0764
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8272
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 7.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  4.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.000389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 2.545 (BCF = 350.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.67  hours   (2.278 days)
    Half-Life from Model Lake :      747.7  hours   (31.15 days)

 Removal In Wastewater Treatment:
    Total removal:              40.95  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.91  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.79            1e+005       1000       
   Water     5.67            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  4.2             3.89e+004    0          
     Persistence Time: 4.59e+003 hr




                    

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