ChemSpider 2D Image | 12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoic acid | C15H21F9O2

12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoic acid

  • Molecular FormulaC15H21F9O2
  • Average mass404.312 Da
  • Monoisotopic mass404.139771 Da
  • ChemSpider ID4052483

More details:

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

12,12,13,13,14,14,15,15,15-Nonafluoropentadecanoic acid [ACD/IUPAC Name]
12,12,13,13,14,14,15,15,15-Nonafluorpentadecansäure [German] [ACD/IUPAC Name]
Acide 12,12,13,13,14,14,15,15,15-nonafluoropentadécanoïque [French] [ACD/IUPAC Name]
Pentadecanoic acid, 12,12,13,13,14,14,15,15,15-nonafluoro- [ACD/Index Name]
1652-66-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 155.4±26.5 °C
Index of Refraction: 1.382
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 2383.01
ACD/KOC (pH 5.5): 5402.20
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 38.23
ACD/KOC (pH 7.4): 86.66
Polar Surface Area: 37 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 320.0±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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000595 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0005702
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010914 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-002  atm-m3/mole
   Group Method:   2.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -0.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4445
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5439
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2801
 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):  0.0793 Pa (0.000595 mm Hg)
  Log Koa (Koawin est  ): 8.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.00916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7067 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.19E+005
      Log Koc:  5.075 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.0223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.105  hours
    Half-Life from Model Lake :      191.6  hours   (7.982 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0714          20.2         1000       
   Water     0.755           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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