ChemSpider 2D Image | 1,1,1,2,2,3,3-Heptafluoroheptane | C7H9F7

1,1,1,2,2,3,3-Heptafluoroheptane

  • Molecular FormulaC7H9F7
  • Average mass226.135 Da
  • Monoisotopic mass226.059250 Da
  • ChemSpider ID14402405

More details:

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

1,1,1,2,2,3,3-Heptafluorheptan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoroheptane [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoroheptane [French] [ACD/IUPAC Name]
Heptane, 1,1,1,2,2,3,3-heptafluoro- [ACD/Index Name]
152076-35-2 [RN]
MFCD28135700

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

Density: 1.2±0.1 g/cm3
Boiling Point: 104.1±8.0 °C at 760 mmHg
Vapour Pressure: 36.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 21.9±10.2 °C
Index of Refraction: 1.314
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 560.68
ACD/KOC (pH 5.5): 3229.49
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 560.68
ACD/KOC (pH 7.4): 3229.49
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 15.6±3.0 dyne/cm
Molar Volume: 182.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  37.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  480  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2336
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E+001  atm-m3/mole
   Group Method:   2.87E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.114E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  3.308  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1400
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0606  (months      )
   Biowin4 (Primary Survey Model) :   3.2093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1517
 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):  6.37E+004 Pa (478 mm Hg)
  Log Koa (Koawin est  ): 1.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-011 
       Octanol/air (Koa) model:  1.67E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-009 
       Mackay model           :  3.77E-009 
       Octanol/air (Koa) model:  1.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7498 E-12 cm3/molecule-sec
      Half-Life =     3.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.73E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7015
      Log Koc:  3.846 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.173E-015  L/mol-sec
  Kb Half-Life at pH 8: 1.011E+013  years  
  Kb Half-Life at pH 7: 1.011E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.261 (BCF = 1826)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.535  hours
    Half-Life from Model Lake :      142.8  hours   (5.951 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    50.66  percent
    Total to Air:               49.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.4            93.4         1000       
   Water     17.4            1.44e+003    1000       
   Soil      0.225           2.88e+003    1000       
   Sediment  71.9            1.3e+004     0          
     Persistence Time: 470 hr

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