ChemSpider 2D Image | 1,1,1,2,3,3-Hexafluoro-3-(~18~F)fluoropropane | C3HF618F

1,1,1,2,3,3-Hexafluoro-3-(18F)fluoropropane

  • Molecular FormulaC3HF618F
  • Average mass169.031 Da
  • Monoisotopic mass168.999176 Da
  • ChemSpider ID396997

  • Non-standard isotope - Non-standard isotope

More details:

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

1,1,1,2,3,3-Hexafluor-3-(18F)fluorpropan [German] [ACD/IUPAC Name]
1,1,1,2,3,3-Hexafluoro-3-(18F)fluoropropane [ACD/IUPAC Name]
1,1,1,2,3,3-Hexafluoro-3-(18F)fluoropropane [French] [ACD/IUPAC Name]
Propane, 1,1,1,2,3,3-hexafluoro-3-(fluoro-18F)- [ACD/Index Name]

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

MOLI001257 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.229
Molar Refractivity: 17.0±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 6.7±0.5 10-24cm3
Surface Tension: 9.7±3.0 dyne/cm
Molar Volume: 116.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -62.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -152.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -127.1 deg C
    BP  (exp database):  -17.3 deg C
    VP  (exp database):  3.41E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  79.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  2.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7975  (months      )
   Biowin4 (Primary Survey Model) :   3.0536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6702
 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):  4.55E+005 Pa (3.41E+003 mm Hg)
  Log Koa (Koawin est  ): -0.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-012 
       Octanol/air (Koa) model:  1.21E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-010 
       Mackay model           :  5.28E-010 
       Octanol/air (Koa) model:  9.71E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0009 E-12 cm3/molecule-sec
      Half-Life = 11635.220 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.83E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.2
      Log Koc:  2.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.328E-004  L/mol-sec
  Kb Half-Life at pH 8:      26.372  years  
  Kb Half-Life at pH 7:     263.720  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.235 (BCF = 17.19)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  16 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.331  hours
    Half-Life from Model Lake :      123.9  hours   (5.161 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.98  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               98.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.7            1.58e+005    1000       
   Water     48.5            1.44e+003    1000       
   Soil      0.4             2.88e+003    1000       
   Sediment  0.424           1.3e+004     0          
     Persistence Time: 173 hr

Click to predict properties on the Chemicalize site


Advertisement