ChemSpider 2D Image | Perfluoroheptanoic acid | C7HF13O2

Perfluoroheptanoic acid

  • Molecular FormulaC7HF13O2
  • Average mass364.061 Da
  • Monoisotopic mass363.976898 Da
  • ChemSpider ID61135

More details:

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

1808210 [Beilstein]
206-798-9 [EINECS]
375-85-9 [RN]
Acide tridécafluoroheptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro- [ACD/Index Name]
Perfluoroheptanoic acid
Tridecafluorheptansäure [German] [ACD/IUPAC Name]
Tridecafluoroheptanoic acid [ACD/IUPAC Name]
1029654-19-0 [RN]
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
More...

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

MFCD00039604 [DBID]
342041_ALDRICH [DBID]
77271_FLUKA [DBID]
CHEBI:35547 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 175.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.4±6.0 kJ/mol
Flash Point: 51.3±25.9 °C
Index of Refraction: 1.289
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 17.1±3.0 dyne/cm
Molar Volume: 209.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  177 deg C
    VP  (exp database):  1.33E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3527
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042398 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 :   1.73E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -0.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6665  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6483
 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):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 5.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  7.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  5.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5761
      Log Koc:  3.761 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.0173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.012  hours
    Half-Life from Model Lake :      181.9  hours   (7.581 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    67.67  percent
    Total to Air:               25.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            494          1000       
   Water     2.28            4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  22.4            3.89e+004    0          
     Persistence Time: 3.97e+003 hr

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