ChemSpider 2D Image | 1,1,1,2,3-Pentafluoropropane | C3H3F5

1,1,1,2,3-Pentafluoropropane

  • Molecular FormulaC3H3F5
  • Average mass134.048 Da
  • Monoisotopic mass134.015488 Da
  • ChemSpider ID144295

More details:

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

1,1,1,2,3-Pentafluoropropane [ACD/IUPAC Name]
1,1,1,2,3-Pentafluoropropane [French] [ACD/IUPAC Name]
1,1,1,2,3-Pentafluorpropan [German] [ACD/IUPAC Name]
431-31-2 [RN]
Propane, 1,1,1,2,3-pentafluoro- [ACD/Index Name]
5426-32-4 [RN]
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanyl-butanoate
MFCD00236624 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 11.8±8.0 °C at 760 mmHg
Vapour Pressure: 1209.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.9±3.0 kJ/mol
Flash Point: -22.9±5.3 °C
Index of Refraction: 1.250
Molar Refractivity: 16.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.94
ACD/KOC (pH 5.5): 109.22
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.94
ACD/KOC (pH 7.4): 109.22
Polar Surface Area: 0 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 10.8±3.0 dyne/cm
Molar Volume: 105.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -39.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -147.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  291.5
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.599E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  2.219  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1633
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6962
 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):  6.52E+005 Pa (4.89E+003 mm Hg)
  Log Koa (Koawin est  ): -0.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-012 
       Octanol/air (Koa) model:  1.63E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-010 
       Mackay model           :  3.68E-010 
       Octanol/air (Koa) model:  1.3E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0263 E-12 cm3/molecule-sec
      Half-Life =   406.148 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.3
      Log Koc:  2.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.121E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.960E+004  years  
  Kb Half-Life at pH 7: 1.960E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.869 (BCF = 7.404)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.05 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.182  hours
    Half-Life from Model Lake :        110  hours   (4.582 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.94  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.50  percent
    Total to Air:               99.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52              9.75e+003    1000       
   Water     47.4            900          1000       
   Soil      0.425           1.8e+003     1000       
   Sediment  0.192           8.1e+003     0          
     Persistence Time: 165 hr

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