ChemSpider 2D Image | Bromo(dichloro)(~2~H)methane | CDBrCl2

Bromo(dichloro)(2H)methane

  • Molecular FormulaCDBrCl2
  • Average mass164.835 Da
  • Monoisotopic mass162.870132 Da
  • ChemSpider ID9052739

  • Non-standard isotope - Non-standard isotope

More details:

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

Brom(dichlor)(2H)methan [German] [ACD/IUPAC Name]
Bromo(dichloro)(2H)methane [ACD/IUPAC Name]
Bromo(dichloro)(2H)méthane [French] [ACD/IUPAC Name]
Methane-d, bromodichloro- [ACD/Index Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 89.7±8.0 °C at 760 mmHg
Vapour Pressure: 65.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 1.3±8.5 °C
Index of Refraction: 1.503
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.41
ACD/KOC (pH 5.5): 311.89
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.41
ACD/KOC (pH 7.4): 311.89
Polar Surface Area: 0 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 81.4±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) =  1.61
    Log Kow (Exper. database match) =  2.00
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  57.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57 deg C
    BP  (exp database):  90 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1287
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3030 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6192.4 mg/L
    Wat Sol (Exper. database match) =  3030.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-003  atm-m3/mole
   Group Method:   2.13E-003  atm-m3/mole
   Exper Database: 2.12E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.614E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -1.062  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4006
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2730
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0000
 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):  7.33E+003 Pa (55 mm Hg)
  Log Koa (Koawin est  ): 3.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-010 
       Octanol/air (Koa) model:  2.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-008 
       Mackay model           :  3.27E-008 
       Octanol/air (Koa) model:  2.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0784 E-12 cm3/molecule-sec
      Half-Life =   136.362 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-003  L/mol-sec
  Kb Half-Life at pH 8:      18.569  years  
  Kb Half-Life at pH 7:     185.691  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00212 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.66  hours
    Half-Life from Model Lake :      125.4  hours   (5.226 days)

 Removal In Wastewater Treatment:
    Total removal:              46.99  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.38  percent
    Total to Air:               45.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.9            3.27e+003    1000       
   Water     40.3            900          1000       
   Soil      21.6            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 214 hr

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