ChemSpider 2D Image | Allyl tridecafluoroheptanoate | C10H5F13O2

Allyl tridecafluoroheptanoate

  • Molecular FormulaC10H5F13O2
  • Average mass404.125 Da
  • Monoisotopic mass404.008209 Da
  • ChemSpider ID2017554

More details:

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

Allyl tridecafluoroheptanoate [ACD/IUPAC Name]
Allyl-tridecafluorheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-, 2-propen-1-yl ester [ACD/Index Name]
Tridécafluoroheptanoate d'allyle [French] [ACD/IUPAC Name]
53378-90-8 [RN]
Ally Perfluoroheptanoate
Allyl perfluoroheptanoate
MFCD00080735 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 181.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 62.5±20.8 °C
Index of Refraction: 1.317
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8795.74
ACD/KOC (pH 5.5): 23168.62
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8795.74
ACD/KOC (pH 7.4): 23168.62
Polar Surface Area: 26 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 17.4±3.0 dyne/cm
Molar Volume: 263.3±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008695
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00048658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  2.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7107
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4520  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4856
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8578
 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):  745 Pa (5.59 mm Hg)
  Log Koa (Koawin est  ): 3.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-009 
       Octanol/air (Koa) model:  2.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-007 
       Mackay model           :  3.22E-007 
       Octanol/air (Koa) model:  1.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0472 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+005
      Log Koc:  5.021 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.715E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.450  minutes
  Kb Half-Life at pH 7:      24.499  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.278 (BCF = 1.897e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.27 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.052  hours
    Half-Life from Model Lake :      190.9  hours   (7.956 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    60.11  percent
    Total to Air:               39.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           6.71         1000       
   Water     1.73            4.32e+003    1000       
   Soil      6.33            8.64e+003    1000       
   Sediment  91.8            3.89e+004    0          
     Persistence Time: 4.8e+003 hr

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