ChemSpider 2D Image | fhd 3 | C3H3BrF4

fhd 3

  • Molecular FormulaC3H3BrF4
  • Average mass194.954 Da
  • Monoisotopic mass193.935425 Da
  • ChemSpider ID62826

More details:






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

1,1,2,2-Tetrafluoro-3-bromopropane
1-Bromo-2,2,3,3-tetrafluoropropane
3-Brom-1,1,2,2-tetrafluorpropan [German] [ACD/IUPAC Name]
3-Bromo-1,1,2,2-tetrafluoropropane [ACD/IUPAC Name]
3-Bromo-1,1,2,2-tétrafluoropropane [French] [ACD/IUPAC Name]
3DC4A5894W
679-84-5 [RN]
fhd 3
MFCD00233027
Propane, 3-bromo-1,1,2,2-tetrafluoro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1840220 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 75.2±8.0 °C at 760 mmHg
Vapour Pressure: 116.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.3±3.0 kJ/mol
Flash Point: -7.9±2.5 °C
Index of Refraction: 1.348
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.90
ACD/KOC (pH 5.5): 274.42
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.90
ACD/KOC (pH 7.4): 274.42
Polar Surface Area: 0 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 18.1±3.0 dyne/cm
Molar Volume: 113.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  122  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  74 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.18
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-001  atm-m3/mole
   Group Method:   3.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.524E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  0.981  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4246
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3648
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7211
 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):  1.59E+004 Pa (119 mm Hg)
  Log Koa (Koawin est  ): 1.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-010 
       Octanol/air (Koa) model:  7.06E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-009 
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  5.65E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0050 E-12 cm3/molecule-sec
      Half-Life =  2132.411 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.7
      Log Koc:  2.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.814E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.811  years  
  Kb Half-Life at pH 7:      28.108  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.635  hours
    Half-Life from Model Lake :      134.9  hours   (5.622 days)

 Removal In Wastewater Treatment:
    Total removal:              61.25  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               59.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.9            5.12e+004    1000       
   Water     36.7            900          1000       
   Soil      26.2            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 225 hr




                    

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