ChemSpider 2D Image | Perfluoromethylcyclopentane | C6F12

Perfluoromethylcyclopentane

  • Molecular FormulaC6F12
  • Average mass300.045 Da
  • Monoisotopic mass299.980835 Da
  • ChemSpider ID67126

More details:






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

1,1,2,2,3,3,4,4,5-nonafluoro-5-(trifluoromethyl)cyclopentane
1805-22-7 [RN]
217-298-5 [EINECS]
Cyclopentane, nonafluoro(trifluoromethyl)- [ACD/Index Name]
Nonafluor(trifluormethyl)cyclopentan [German] [ACD/IUPAC Name]
Nonafluoro(trifluoromethyl)cyclopentane [ACD/IUPAC Name]
Nonafluoro(trifluorométhyl)cyclopentane [French] [ACD/IUPAC Name]
Perfluoro(methylcyclopentane)
Perfluoromethylcyclopentane
[1805-22-7]
More...

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

8S014W4T75 [DBID]
MFCD00066611 [DBID]
UNII:8S014W4T75 [DBID]
UNII-8S014W4T75 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 34.8±40.0 °C at 760 mmHg
Vapour Pressure: 533.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.8±3.0 kJ/mol
Flash Point: -12.7±19.1 °C
Index of Refraction: 1.267
Molar Refractivity: 29.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.03
ACD/KOC (pH 5.5): 1749.04
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.03
ACD/KOC (pH 7.4): 1749.04
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 12.6±5.0 dyne/cm
Molar Volume: 174.2±5.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  50.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -98.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  299  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.188
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E+003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.395E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8354
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9625  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3732  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  3.95E+004 Pa (296 mm Hg)
  Log Koa (Koawin est  ): -1.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-011 
       Octanol/air (Koa) model:  9.71E-015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-009 
       Mackay model           :  6.08E-009 
       Octanol/air (Koa) model:  7.76E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.41E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086E+004
      Log Koc:  4.611 

 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 = 2.011 (BCF = 102.6)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.768  hours
    Half-Life from Model Lake :      164.5  hours   (6.855 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.15  percent
    Total to Air:               92.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.6            1e+005       1000       
   Water     47.6            4.32e+003    1000       
   Soil      0.352           8.64e+003    1000       
   Sediment  5.47            3.89e+004    0          
     Persistence Time: 192 hr




                    

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