ChemSpider 2D Image | 7,7,16-Trifluorohexadecanoic acid | C16H29F3O2

7,7,16-Trifluorohexadecanoic acid

  • Molecular FormulaC16H29F3O2
  • Average mass310.396 Da
  • Monoisotopic mass310.211975 Da
  • ChemSpider ID110864

More details:

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

7,7,16-Trifluorhexadecansäure [German] [ACD/IUPAC Name]
7,7,16-Trifluorohexadecanoic acid [ACD/IUPAC Name]
Acide 7,7,16-trifluorohexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 7,7,16-trifluoro- [ACD/Index Name]
127947-16-4 [RN]
7,7,16-Trifluoropalmitic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 191.6±23.7 °C
Index of Refraction: 1.428
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 666.18
ACD/KOC (pH 5.5): 2144.15
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 10.64
ACD/KOC (pH 7.4): 34.25
Polar Surface Area: 37 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 303.7±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  0.01326
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075512 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 :   2.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.113E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -2.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4885
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7814
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0525
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 9.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.000632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.0482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9492 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.504E+004
      Log Koc:  4.177 

 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: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.322  hours
    Half-Life from Model Lake :      216.7  hours   (9.029 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           17.2         1000       
   Water     2               900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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