ChemSpider 2D Image | 1-Bromo-3-fluoropropane | C3H6BrF

1-Bromo-3-fluoropropane

  • Molecular FormulaC3H6BrF
  • Average mass140.982 Da
  • Monoisotopic mass139.963684 Da
  • ChemSpider ID61018

More details:

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

1-Brom-3-fluorpropan [German] [ACD/IUPAC Name]
1-Bromo-3-fluoropropane [ACD/IUPAC Name]
1-Bromo-3-fluoropropane [French] [ACD/IUPAC Name]
352-91-0 [RN]
Propane, 1-bromo-3-fluoro- [ACD/Index Name]
[352-91-0] [RN]
1-Bromo-3-fluoro-propane
1-Bromo-3-fluoropropane - ozone depleter
1-Fluoro-3-bromopropane
2,2,2-Trifluoroethylmethacrylate
More...

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

BRN 1731089 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 101.2±8.0 °C at 760 mmHg
Vapour Pressure: 40.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 16.4±13.3 °C
Index of Refraction: 1.408
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 241.89
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.01
ACD/KOC (pH 7.4): 241.89
Polar Surface Area: 0 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 96.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  101.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1338
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.657E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  0.086  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6343
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9166  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5551
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2731
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.17E+003 Pa (38.8 mm Hg)
  Log Koa (Koawin est  ): 2.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-010 
       Octanol/air (Koa) model:  2.54E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-008 
       Mackay model           :  4.64E-008 
       Octanol/air (Koa) model:  2.03E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6917 E-12 cm3/molecule-sec
      Half-Life =    15.462 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.160E-007  L/mol-sec
  Kb Half-Life at pH 8: 3.067E+004  years  
  Kb Half-Life at pH 7: 3.067E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.916 (BCF = 8.244)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0298 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.235  hours
    Half-Life from Model Lake :        113  hours   (4.71 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.68  percent
    Total to Air:               91.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.6            371          1000       
   Water     45.6            360          1000       
   Soil      3.56            720          1000       
   Sediment  0.181           3.24e+003    0          
     Persistence Time: 136 hr

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