ChemSpider 2D Image | 73FTA | C10H5F15O2

73FTA

  • Molecular FormulaC10H5F15O2
  • Average mass442.121 Da
  • Monoisotopic mass442.005005 Da
  • ChemSpider ID2063518

More details:






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

2H,2H,3H,3H-Perfluorodecanoic acid
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluordecansäure [German] [ACD/IUPAC Name]
4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecanoic acid [ACD/IUPAC Name]
73FTA
812-70-4 [RN]
Acide 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadécafluorodécanoïque [French] [ACD/IUPAC Name]
Decanoic acid, 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro- [ACD/Index Name]
1H,1H,2H,2H-Perfluorodecanoic acid
2H,2H,3H,3H-Pentadecafluorodecanoic acid
2H,2H,3H,3H-Pentadecafluorodecanoic acid 97%
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 229.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.4±6.0 kJ/mol
Flash Point: 92.8±25.9 °C
Index of Refraction: 1.310
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 404.10
ACD/KOC (pH 5.5): 1087.85
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 18.25
Polar Surface Area: 37 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 18.4±3.0 dyne/cm
Molar Volume: 270.3±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0246  (Modified Grain method)
    Subcooled liquid VP: 0.0412 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):  0.00251
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-001  atm-m3/mole
   Group Method:   1.41E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.702E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  0.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4004  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9305
 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):  5.49 Pa (0.0412 mm Hg)
  Log Koa (Koawin est  ): 6.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-007 
       Octanol/air (Koa) model:  7.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.37E-005 
       Octanol/air (Koa) model:  5.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4023 E-12 cm3/molecule-sec
      Half-Life =     7.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.761E+004
      Log Koc:  4.943 

 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: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.41 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.147  hours
    Half-Life from Model Lake :      199.7  hours   (8.322 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.44  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    73.88  percent
    Total to Air:               23.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.351           183          1000       
   Water     0.886           4.32e+003    1000       
   Soil      33.1            8.64e+003    1000       
   Sediment  65.6            3.89e+004    0          
     Persistence Time: 9.08e+003 hr




                    

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