ChemSpider 2D Image | 2-pentene, 1,1,1,4,5,5,5-heptafluoro-3-(pentafluoroethyl)-2,4-bis(trifluoromethyl)- | C9F18

2-pentene, 1,1,1,4,5,5,5-heptafluoro-3-(pentafluoroethyl)-2,4-bis(trifluoromethyl)-

  • Molecular FormulaC9F18
  • Average mass450.068 Da
  • Monoisotopic mass449.971252 Da
  • ChemSpider ID108561

More details:

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

1,1,1,4,4,5,5,5-Octafluor-3-(1,1,1,2,3,3,3-heptafluor-2-propanyl)-2-(trifluormethyl)-2-penten [German] [ACD/IUPAC Name]
1,1,1,4,4,5,5,5-Octafluoro-3-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-2-(trifluoromethyl)-2-pentene [ACD/IUPAC Name]
1,1,1,4,4,5,5,5-Octafluoro-3-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-2-(trifluorométhyl)-2-pentène [French] [ACD/IUPAC Name]
1,1,1,4,4,5,5,5-Octafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-2-ene
250-129-3 [EINECS]
2-Pentene, 1,1,1,4,4,5,5,5-octafluoro-3-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2-(trifluoromethyl)- [ACD/Index Name]
2-pentene, 1,1,1,4,5,5,5-heptafluoro-3-(pentafluoroethyl)-2,4-bis(trifluoromethyl)-
1,1,1,4,4,5,5,5-OCTAFLUORO-3-(HEPTAFLUOROPROPAN-2-YL)-2-(TRIFLUOROMETHYL)PENT-2-ENE
1,1,1,4,5,5,5-Heptafluoro-3-(pentafluoroethyl)-2,4-bis(trifluoromethyl)-2-pentene
1,1,1,4,5,5,5-heptafluoro-3-(pentafluoroethyl)-2,4-bis(trifluoromethyl)pent-2-ene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 141.6±8.0 °C at 760 mmHg
Vapour Pressure: 7.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 46.4±10.2 °C
Index of Refraction: 1.274
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.44
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 278876.34
ACD/KOC (pH 5.5): 275042.75
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 278876.34
ACD/KOC (pH 7.4): 275042.75
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 12.6±3.0 dyne/cm
Molar Volume: 268.7±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001442
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7676e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E+005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.694E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  6.930  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.7845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.5195  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1788
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  2.03E+003 Pa (15.2 mm Hg)
  Log Koa (Koawin est  ): 0.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-009 
       Octanol/air (Koa) model:  3.16E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-008 
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  2.53E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2874 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.971E+006
      Log Koc:  6.599 

 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 = 4.753 (BCF = 5.659e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E+005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.165  hours
    Half-Life from Model Lake :      201.5  hours   (8.396 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    59.76  percent
    Total to Air:               40.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0827          5.14         1000       
   Water     1.4             4.32e+003    1000       
   Soil      0.0123          8.64e+003    1000       
   Sediment  98.5            3.89e+004    0          
     Persistence Time: 5.77e+003 hr

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