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ChemSpider 2D Image | trifluorbutane | C4H7F3

trifluorbutane

  • Molecular FormulaC4H7F3
  • Average mass112.094 Da
  • Monoisotopic mass112.049988 Da
  • ChemSpider ID10675046

More details:

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

1,1,1-Trifluorbutan [German] [ACD/IUPAC Name]
1,1,1-trifluorobutane [ACD/IUPAC Name]
1,1,1-Trifluorobutane [French] [ACD/IUPAC Name]
Butane, 1,1,1-trifluoro- [ACD/Index Name]
trifluorbutane
460-34-4 [RN]
MFCD07777217 [MDL number]
Trifluorobutane

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 25.3±8.0 °C at 760 mmHg
    Vapour Pressure: 752.4±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 26.0±3.0 kJ/mol
    Flash Point: -40.6±6.4 °C
    Index of Refraction: 1.305
    Molar Refractivity: 21.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.22
    ACD/KOC (pH 5.5): 350.77
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.22
    ACD/KOC (pH 7.4): 350.77
    Polar Surface Area: 0 Å2
    Polarizability: 8.3±0.5 10-24cm3
    Surface Tension: 14.1±3.0 dyne/cm
    Molar Volume: 111.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  0.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -123.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.91
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E+000  atm-m3/mole
   Group Method:   2.03E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  1.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1738
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5300
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  2.32E+005 Pa (1.74E+003 mm Hg)
  Log Koa (Koawin est  ): 0.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-011 
       Octanol/air (Koa) model:  2.32E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-010 
       Mackay model           :  1.03E-009 
       Octanol/air (Koa) model:  1.85E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3977 E-12 cm3/molecule-sec
      Half-Life =     7.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-010 (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 :  2.481E-014  L/mol-sec
  Kb Half-Life at pH 8: 8.853E+011  years  
  Kb Half-Life at pH 7: 8.853E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.86)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.03 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.081  hours
    Half-Life from Model Lake :      100.6  hours   (4.19 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.87  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               98.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.9            184          1000       
   Water     54.8            900          1000       
   Soil      0.626           1.8e+003     1000       
   Sediment  0.686           8.1e+003     0          
     Persistence Time: 142 hr

    Click to predict properties on the Chemicalize site


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