ChemSpider 2D Image | hexafluoropropylene | C3F6


  • Molecular FormulaC3F6
  • Average mass150.023 Da
  • Monoisotopic mass149.990417 Da
  • ChemSpider ID8001

More details:

Featured data source

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

1,1,2,3,3,3-Hexafluor-1-propen [German] [ACD/IUPAC Name]
1,1,2,3,3,3-Hexafluoro-1-propene [ACD/IUPAC Name]
1,1,2,3,3,3-Hexafluoro-1-propène [French] [ACD/IUPAC Name]
116-15-4 [RN]
1-Propene, 1,1,2,3,3,3-hexafluoro- [ACD/Index Name]
Freon R 1216
hexafluoropropylene [Wiki]

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

AI3-22917 [DBID]
BRN 1707475 [DBID]
Caswell No. 476 [DBID]
EPA Pesticide Chemical Code 043701 [DBID]
GC-1106 [DBID]
HSDB 1723 [DBID]
HSDB 5582 [DBID]
NSC 6852 [DBID]
NSC6852 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: -29.4±0.0 °C at 760 mmHg
Vapour Pressure: 4768.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 21.5±3.0 kJ/mol
Flash Point: -40.3±10.4 °C
Index of Refraction: 1.254
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.82
ACD/KOC (pH 5.5): 262.46
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.82
ACD/KOC (pH 7.4): 262.46
Polar Surface Area: 0 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 9.6±3.0 dyne/cm
Molar Volume: 104.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -26.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -152.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -156.5 deg C
    BP  (exp database):  -29.6 deg C
    VP  (exp database):  4.90E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1167
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1006.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  2.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1557
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3701
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  6.53E+005 Pa (4.9E+003 mm Hg)
  Log Koa (Koawin est  ): -0.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-012 
       Octanol/air (Koa) model:  1.48E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-010 
       Mackay model           :  3.67E-010 
       Octanol/air (Koa) model:  1.19E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7742 E-12 cm3/molecule-sec
      Half-Life =    13.815 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011200 E-17 cm3/molecule-sec
      Half-Life =   102.321 Days (at 7E11 mol/cm3)
   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    :  470.8
      Log Koc:  2.673 

 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 = 0.934 (BCF = 8.6)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.34 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.25  hours
    Half-Life from Model Lake :      116.3  hours   (4.847 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.56  percent
    Total to Air:               99.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47              303          1000       
   Water     52.3            900          1000       
   Soil      0.466           1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 149 hr


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