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ChemSpider 2D Image | 1,2-DIBROMO-1,2-DICHLOROETHANE | C2H2Br2Cl2

1,2-DIBROMO-1,2-DICHLOROETHANE

  • Molecular FormulaC2H2Br2Cl2
  • Average mass256.751 Da
  • Monoisotopic mass253.790009 Da
  • ChemSpider ID71424

More details:

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

1,2-Dibrom-1,2-dichlorethan [German] [ACD/IUPAC Name]
1,2-DIBROMO-1,2-DICHLOROETHANE [ACD/IUPAC Name]
1,2-Dibromo-1,2-dichloroéthane [French] [ACD/IUPAC Name]
1,2-Dichloro-1,2-dibromoethane
Ethane, 1,2-dibromo-1,2-dichloro- [ACD/Index Name]
1,2-Dbdce
1,2-Dibromo-1, 2-dichloroethane
1,2-dibromo-1,2-dichloro-ethane
683-68-1 [RN]
Ethane, 1,2-dibromo-1,2-dichloro- (8CI)(9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 6193 [DBID]
NSC6193 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 185.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 73.2±8.5 °C
Index of Refraction: 1.567
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.10
ACD/KOC (pH 5.5): 830.56
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.10
ACD/KOC (pH 7.4): 830.56
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 111.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.463  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  195 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  204.7
       log Kow used: 2.37 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  700 mg/L (20 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  775.59 mg/L
    Wat Sol (Exper. database match) =  700.00
       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 :   1.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.641E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -2.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1932
 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):  56.3 Pa (0.422 mm Hg)
  Log Koa (Koawin est  ): 4.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-008 
       Octanol/air (Koa) model:  8.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.27E-006 
       Octanol/air (Koa) model:  7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1899 E-12 cm3/molecule-sec
      Half-Life =    56.324 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.619E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.516  minutes
  Kb Half-Life at pH 7:      15.161  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.126 (BCF = 13.37)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.462  hours
    Half-Life from Model Lake :      215.8  hours   (8.99 days)

 Removal In Wastewater Treatment:
    Total removal:               9.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                7.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.52            1.35e+003    1000       
   Water     22.1            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 644 hr

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