ChemSpider 2D Image | Dodecafluorooxepane | C6F12O

Dodecafluorooxepane

  • Molecular FormulaC6F12O
  • Average mass316.044 Da
  • Monoisotopic mass315.975739 Da
  • ChemSpider ID190950

More details:

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

Dodecafluorooxepane [ACD/IUPAC Name]
Dodécafluorooxépane [French] [ACD/IUPAC Name]
Dodecafluoroxepan [German] [ACD/IUPAC Name]
Oxepane, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro- [ACD/Index Name]
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooxepane
788-41-0 [RN]
7-Formylbenz[a]anthracene

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

NSC2640 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 55.5±40.0 °C at 760 mmHg
Vapour Pressure: 248.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.6±3.0 kJ/mol
Flash Point: -7.7±23.2 °C
Index of Refraction: 1.274
Molar Refractivity: 31.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.18
ACD/KOC (pH 5.5): 2963.25
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 497.18
ACD/KOC (pH 7.4): 2963.25
Polar Surface Area: 9 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 13.9±5.0 dyne/cm
Molar Volume: 180.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  160  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.44
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  1.369  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8539
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2194  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4614  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4265
 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):  2.09E+004 Pa (157 mm Hg)
  Log Koa (Koawin est  ): 1.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-010 
       Octanol/air (Koa) model:  1.55E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-009 
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  1.24E-009 

 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): 8.32E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 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 = 1.740 (BCF = 54.97)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.572 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.816  hours
    Half-Life from Model Lake :      168.9  hours   (7.037 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.56  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.56  percent
    Total to Air:               95.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.7            1e+005       1000       
   Water     48.7            4.32e+003    1000       
   Soil      1.5             8.64e+003    1000       
   Sediment  2.14            3.89e+004    0          
     Persistence Time: 187 hr

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