ChemSpider 2D Image | 1,2-Dibromo-1,1,2-trifluoroethane | C2HBr2F3

1,2-Dibromo-1,1,2-trifluoroethane

  • Molecular FormulaC2HBr2F3
  • Average mass241.833 Da
  • Monoisotopic mass239.839691 Da
  • ChemSpider ID71312

More details:

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

1,2-Dibrom-1,1,2-trifluorethan [German] [ACD/IUPAC Name]
1,2-Dibromo-1,1,2-trifluoroethane [ACD/IUPAC Name]
1,2-Dibromo-1,1,2-trifluoroéthane [French] [ACD/IUPAC Name]
354-04-1 [RN]
Ethane, 1,2-dibromo-1,1,2-trifluoro- [ACD/Index Name]
1,2-Dibromo-1,2,2-trifluoroethane
1,2-Dibromo-1,2,2-Trifluoroethane [355-04-1]
116965-16-3 [RN]
206-543-1 [EINECS]
66542-88-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01823000 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      583 (estimated with error: 89) NIST Spectra mainlib_142373

    • Retention Index (Normal Alkane):

      634 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 354041; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri

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

Density: 2.3±0.1 g/cm3
Boiling Point: 78.0±8.0 °C at 760 mmHg
Vapour Pressure: 104.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: 1.0±18.4 °C
Index of Refraction: 1.433
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.80
ACD/KOC (pH 5.5): 627.16
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.80
ACD/KOC (pH 7.4): 627.16
Polar Surface Area: 0 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 104.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  113  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  76 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.52
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.729E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -0.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3561
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0542
 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):  1.47E+004 Pa (110 mm Hg)
  Log Koa (Koawin est  ): 2.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-010 
       Octanol/air (Koa) model:  1.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-009 
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0009 E-12 cm3/molecule-sec
      Half-Life = 11637.529 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-008 (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 :  9.913E+005  L/mol-sec
  Kb Half-Life at pH 8:       0.699  seconds
  Kb Half-Life at pH 7:       6.992  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.112 (BCF = 12.93)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0102 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.676  hours
    Half-Life from Model Lake :      148.7  hours   (6.195 days)

 Removal In Wastewater Treatment:
    Total removal:              80.11  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               78.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45.8            2.79e+005    1000       
   Water     43              900          1000       
   Soil      10.9            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 186 hr

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