ChemSpider 2D Image | MP7360000 | C6H3F9

MP7360000

  • Molecular FormulaC6H3F9
  • Average mass246.074 Da
  • Monoisotopic mass246.009109 Da
  • ChemSpider ID79439

More details:






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

(Perfluoro-n-butyl)ethylene
19430-93-4 [RN]
1H,1H,2H-Perfluoro-1-hexene
1-Hexene, 3,3,4,4,5,5,6,6,6-nonafluoro- [ACD/Index Name]
243-053-7 [EINECS]
3,3,4,4,5,5,6,6,6-Nonafluor-1-hexen [German] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexene [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexène [French] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,6-Nonafluorohex-1-ene
MP7360000
More...

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

MFCD00042338 [DBID]
371459_ALDRICH [DBID]
421502_ALDRICH [DBID]
BRN 1819716 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 47.7±8.0 °C at 760 mmHg
Vapour Pressure: 332.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±3.0 kJ/mol
Flash Point: -17.2±0.0 °C
Index of Refraction: 1.288
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.22
ACD/KOC (pH 5.5): 2477.81
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.22
ACD/KOC (pH 7.4): 2477.81
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 12.9±3.0 dyne/cm
Molar Volume: 171.9±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  7.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.356
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  3.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4418
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5061  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3579
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3872
 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):  1.83E+005 Pa (1.37E+003 mm Hg)
  Log Koa (Koawin est  ): 1.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-011 
       Octanol/air (Koa) model:  5.28E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-010 
       Mackay model           :  1.31E-009 
       Octanol/air (Koa) model:  4.23E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9880 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.421 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): 9.54E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9527
      Log Koc:  3.979 

 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 = 3.144 (BCF = 1393)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.601  hours
    Half-Life from Model Lake :        149  hours   (6.208 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    47.63  percent
    Total to Air:               52.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            11.9         1000       
   Water     16.9            4.32e+003    1000       
   Soil      0.258           8.64e+003    1000       
   Sediment  80.4            3.89e+004    0          
     Persistence Time: 534 hr




                    

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