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Search term: MF = 'C_{3}H_{4}BrF'
ChemSpider 2D Image | (1E)-2-Bromo-1-fluoro-1-propene | C3H4BrF

(1E)-2-Bromo-1-fluoro-1-propene

  • Molecular FormulaC3H4BrF
  • Average mass138.966 Da
  • Monoisotopic mass137.948029 Da
  • ChemSpider ID10322291

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2-Brom-1-fluor-1-propen [German] [ACD/IUPAC Name]
(1E)-2-Bromo-1-fluoro-1-propene [ACD/IUPAC Name]
(1E)-2-Bromo-1-fluoro-1-propène [French] [ACD/IUPAC Name]
1-Propene, 2-bromo-1-fluoro-, (1E)- [ACD/Index Name]
(1E)-2-Bromo-1-fluoroprop-1-ene
(E)-2-Bromo-1-fluoroprop-1-ene
1-PROPENE, 2-BROMO-1-FLUORO-, (E)-
62135-16-4 [RN]
E-2-Bromo-1-fluoro-1-Propene
E-2-Bromo-1-fluoro-1-propene|(1E)-2-Bromo-1-fluoroprop-1-ene
More...

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

Density: 1.5±0.0 g/cm3
Boiling Point: 65.8±0.0 °C at 760 mmHg
Vapour Pressure: 167.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.5±0.0 kJ/mol
Flash Point: -5.4±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 23.7±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.05
ACD/KOC (pH 5.5): 434.85
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.05
ACD/KOC (pH 7.4): 434.85
Polar Surface Area: 0 Å2
Polarizability: 9.4±0.0 10-24cm3
Surface Tension: 22.6±0.0 dyne/cm
Molar Volume: 90.1±0.0 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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  93.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1685
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7346.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  0.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6352
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9210  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4194
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0421
 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):  1.21E+004 Pa (90.4 mm Hg)
  Log Koa (Koawin est  ): 1.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-010 
       Octanol/air (Koa) model:  1.59E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.99E-009 
       Mackay model           :  1.99E-008 
       Octanol/air (Koa) model:  1.27E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8807 E-12 cm3/molecule-sec
      Half-Life =     2.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.063700 E-17 cm3/molecule-sec
      Half-Life =    17.991 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.833 (BCF = 6.812)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.0369 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.222  hours
    Half-Life from Model Lake :      112.2  hours   (4.674 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               92.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.5            46.9         1000       
   Water     62.8            360          1000       
   Soil      3.49            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 98.3 hr

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