ChemSpider 2D Image | UF6475000 | C3HF5O2

UF6475000

  • Molecular FormulaC3HF5O2
  • Average mass164.031 Da
  • Monoisotopic mass163.989670 Da
  • ChemSpider ID56147

More details:

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

207-021-6 [EINECS]
422-64-0 [RN]
Acide pentafluoropropanoïque [French] [ACD/IUPAC Name]
Pentafluoropropanoic acid [ACD/IUPAC Name]
Pentafluoropropionic acid
Pentafluorpropansäure [German] [ACD/IUPAC Name]
Perfluoropropionic acid
Propanoic acid, 2,2,3,3,3-pentafluoro- [ACD/Index Name]
UF6475000
[422-64-0] [RN]
More...

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

MFCD00004170 [DBID]
245917_ALDRICH [DBID]
77290_FLUKA [DBID]
BRN 1773387 [DBID]
NSC133452 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 93.5±35.0 °C at 760 mmHg
Vapour Pressure: 35.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±6.0 kJ/mol
Flash Point: 10.3±25.9 °C
Index of Refraction: 1.292
Molar Refractivity: 18.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 100.0±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.186  (Modified Grain method)
    MP  (exp database):  242-244 deg C
    BP  (exp database):  96.5 deg C
    Subcooled liquid VP: 41.5 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):  9070
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5644.8 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 :   2.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -3.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0378
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6886
 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):  5.53E+003 Pa (41.5 mm Hg)
  Log Koa (Koawin est  ): 4.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-010 
       Octanol/air (Koa) model:  7.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-008 
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  6.24E-007 

 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): 3.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.65
      Log Koc:  1.102 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.34  hours   (1.431 days)
    Half-Life from Model Lake :        482  hours   (20.08 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.35            494          1000       
   Water     40.5            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 608 hr

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