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Search term: 460-32-2 (Found by approved synonym)
ChemSpider 2D Image | 3,3,3-Trifluoropropyl Bromide | C3H4BrF3

3,3,3-Trifluoropropyl Bromide

  • Molecular FormulaC3H4BrF3
  • Average mass176.963 Da
  • Monoisotopic mass175.944839 Da
  • ChemSpider ID2007221

More details:

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

1-Bromo-3,3,3-trifluoro propane
1-Bromo-3,3,3-trifluoropropane
3,3,3-Trifluoropropyl Bromide
3-Brom-1,1,1-trifluorpropan [German] [ACD/IUPAC Name]
3-Bromo-1,1,1-trifluoropropane [French] [ACD/IUPAC Name]
3-BROMO-1,1,1-TRIFLUOROPROPANE [ACD/IUPAC Name]
460-32-2 [RN]
Propane, 3-bromo-1,1,1-trifluoro- [ACD/Index Name]
[460-32-2] [RN]
1 - Bromo - 3,3,3 - trifluoropropane
More...

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

443689_ALDRICH [DBID]
MFCD00042193 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 64.8±8.0 °C at 760 mmHg
Vapour Pressure: 174.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: -26.0±14.3 °C
Index of Refraction: 1.366
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.33
ACD/KOC (pH 5.5): 390.72
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.33
ACD/KOC (pH 7.4): 390.72
Polar Surface Area: 0 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 107.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  59.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  184  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  63.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  65.38
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-001  atm-m3/mole
   Group Method:   2.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.553E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  0.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0967
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2471
 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):  2.41E+004 Pa (181 mm Hg)
  Log Koa (Koawin est  ): 1.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-010 
       Octanol/air (Koa) model:  1.89E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-009 
       Mackay model           :  9.94E-009 
       Octanol/air (Koa) model:  1.51E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3522 E-12 cm3/molecule-sec
      Half-Life =    30.371 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.322E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.272  years  
  Kb Half-Life at pH 7:     412.717  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.282 (BCF = 19.14)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :      126.7  hours   (5.278 days)

 Removal In Wastewater Treatment:
    Total removal:              91.47  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.29  percent
    Total to Air:               90.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46              729          1000       
   Water     46.3            900          1000       
   Soil      7.25            1.8e+003     1000       
   Sediment  0.432           8.1e+003     0          
     Persistence Time: 170 hr

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