ChemSpider 2D Image | (2Z)-1,1,1,2,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-2-pentene | C6F12

(2Z)-1,1,1,2,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-2-pentene

  • Molecular FormulaC6F12
  • Average mass300.045 Da
  • Monoisotopic mass299.980835 Da
  • ChemSpider ID9187193

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1,1,1,2,3,4,5,5,5-Nonafluor-4-(trifluormethyl)-2-penten [German] [ACD/IUPAC Name]
(2Z)-1,1,1,2,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-2-pentene [ACD/IUPAC Name]
(2Z)-1,1,1,2,3,4,5,5,5-Nonafluoro-4-(trifluorométhyl)-2-pentène [French] [ACD/IUPAC Name]
2-Pentene, 1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)-, (2Z)- [ACD/Index Name]
3709-70-4 [RN]
1,1,1,2,3,4,5,5,5-Nonafluoro-4-(trifluoromethyl)pent-2-ene
2070-70-4 [RN]
2-Pentene, 1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)- [ACD/Index Name]
2-PENTENE, 1,1,1,2,3,4,5,5,5-NONAFLUORO-4-(TRIFLUOROMETHYL)-, (Z)-
Dodecafluoro-4-methyl-2-pentene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00153253 [DBID] [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 59.3±8.0 °C at 760 mmHg
Vapour Pressure: 215.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: 0.1±10.2 °C
Index of Refraction: 1.268
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1187.66
ACD/KOC (pH 5.5): 5526.69
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1187.66
ACD/KOC (pH 7.4): 5526.69
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 11.7±3.0 dyne/cm
Molar Volume: 186.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  45.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  361  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.831
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.034E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  4.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1405
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4382  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  4.79E+004 Pa (359 mm Hg)
  Log Koa (Koawin est  ): -0.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-011 
       Octanol/air (Koa) model:  1.15E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-009 
       Mackay model           :  5.01E-009 
       Octanol/air (Koa) model:  9.19E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6868 E-12 cm3/molecule-sec
      Half-Life =     2.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.814 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.64E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.427E+004
      Log Koc:  4.646 

 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 = 2.579 (BCF = 379.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  951 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:        0.08  percent
    Total sludge adsorption:    25.20  percent
    Total to Air:               74.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.4            65           1000       
   Water     43.1            4.32e+003    1000       
   Soil      0.325           8.64e+003    1000       
   Sediment  36.2            3.89e+004    0          
     Persistence Time: 211 hr

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