PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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

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]
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
20109-59-5 [RN]
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




                    

Click to predict properties on the Chemicalize site






Advertisement