ChemSpider 2D Image | Bromodifluoromethane | CHBrF2

Bromodifluoromethane

  • Molecular FormulaCHBrF2
  • Average mass130.919 Da
  • Monoisotopic mass129.922958 Da
  • ChemSpider ID56193

More details:






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

1511-62-2 [RN]
216-149-1 [EINECS]
Brom(difluor)methan [German] [ACD/IUPAC Name]
Bromo(difluoro)methane [ACD/IUPAC Name]
Bromo(difluoro)méthane [French] [ACD/IUPAC Name]
Bromodifluoromethane
Methane, bromodifluoro- [ACD/Index Name]
151103-08-1 [RN]
4-01-00-00072 [Beilstein]
4-01-00-00072 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L1F4C2FIBR [DBID]
BRN 1697004 [DBID]
UNII:L1F4C2FIBR [DBID]
UNII-L1F4C2FIBR [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      359 (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: 1511622; 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: 1.9±0.1 g/cm3
Boiling Point: -10.2±8.0 °C at 760 mmHg
Vapour Pressure: 2550.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.1±3.0 kJ/mol
Flash Point: -52.4±18.4 °C
Index of Refraction: 1.343
Molar Refractivity: 14.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 99.04
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 99.04
Polar Surface Area: 0 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 69.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  15.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -145 deg C
    BP  (exp database):  -15.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2386
       log Kow used: 0.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8971.7 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  0.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6390
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9388  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4035
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0293
 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):  3.73E+005 Pa (2.8E+003 mm Hg)
  Log Koa (Koawin est  ): 0.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-012 
       Octanol/air (Koa) model:  1.71E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-010 
       Mackay model           :  6.43E-010 
       Octanol/air (Koa) model:  1.36E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0048 E-12 cm3/molecule-sec
      Half-Life =  2228.463 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-010 (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 :  1.655E+001  L/mol-sec
  Kb Half-Life at pH 8:      11.633  hours  
  Kb Half-Life at pH 7:       4.847  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0336 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.188  hours
    Half-Life from Model Lake :      108.9  hours   (4.537 days)

 Removal In Wastewater Treatment:
    Total removal:              92.89  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.38  percent
    Total to Air:               92.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.2            2.57e+004    1000       
   Water     42.6            360          1000       
   Soil      1.12            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 145 hr




                    

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