ChemSpider 2D Image | Methyl perfluoroheptanoate | C8H3F13O2

Methyl perfluoroheptanoate

  • Molecular FormulaC8H3F13O2
  • Average mass378.087 Da
  • Monoisotopic mass377.992554 Da
  • ChemSpider ID458971

More details:

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

14312-89-1 [RN]
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-heptanoic acid methyl ester
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-, methyl ester [ACD/Index Name]
methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
Methyl perfluoroheptanoate
Methyl tridecafluoroheptanoate [ACD/IUPAC Name]
Methyl-tridecafluorheptanoat [German] [ACD/IUPAC Name]
Tridécafluoroheptanoate de méthyle [French] [ACD/IUPAC Name]
[14312-89-1] [RN]
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00153212 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 132.4±35.0 °C at 760 mmHg
Vapour Pressure: 8.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 33.8±20.8 °C
Index of Refraction: 1.291
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3232.14
ACD/KOC (pH 5.5): 11315.85
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3232.14
ACD/KOC (pH 7.4): 11315.85
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 15.9±3.0 dyne/cm
Molar Volume: 235.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06641
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  2.354  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6983
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4896  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7428
 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):  1.73E+003 Pa (13 mm Hg)
  Log Koa (Koawin est  ): 3.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-009 
       Octanol/air (Koa) model:  4.53E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-008 
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  3.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1088 E-12 cm3/molecule-sec
      Half-Life =    98.309 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.082E+004
      Log Koc:  4.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.638  minutes
  Kb Half-Life at pH 7:       1.106  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.627 (BCF = 4235)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.53 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.984  hours
    Half-Life from Model Lake :      184.7  hours   (7.695 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.63  percent
    Total to Air:               43.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62            2.36e+003    1000       
   Water     5.04            4.32e+003    1000       
   Soil      3.46            8.64e+003    1000       
   Sediment  86.9            3.89e+004    0          
     Persistence Time: 1.75e+003 hr

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