ChemSpider 2D Image | flupropanate | C3H2F4O2

flupropanate

  • Molecular FormulaC3H2F4O2
  • Average mass146.040 Da
  • Monoisotopic mass145.999084 Da
  • ChemSpider ID62988

More details:

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

2,2,3,3-Tetrafluoropropanoic acid [ACD/IUPAC Name]
2,2,3,3-Tetrafluorpropansäure [German] [ACD/IUPAC Name]
212-049-7 [EINECS]
756-09-2 [RN]
Acide 2,2,3,3-tétrafluoropropanoïque [French] [ACD/IUPAC Name]
flupropanate
Propanoic acid, 2,2,3,3-tetrafluoro- [ACD/Index Name]
[756-09-2] [RN]
2,2,3,3-Tetrafluoropropanoate [ACD/IUPAC Name]
2,2,3,3-Tetrafluoropropanoic acid, 2,2,3,3-Tetrafluoropropionic acid
More...

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

376KS3J2Q6 [DBID]
MFCD00054686 [DBID]
UNII:376KS3J2Q6 [DBID]
UNII-376KS3J2Q6 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 140.8±35.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.7±6.0 kJ/mol
Flash Point: 38.9±25.9 °C
Index of Refraction: 1.306
Molar Refractivity: 18.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
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: 21.3±3.0 dyne/cm
Molar Volume: 94.9±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  134 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.607e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24117 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 :   1.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5668
   Biowin2 (Non-Linear Model)     :   0.4638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5228
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.03E+003 Pa (7.71 mm Hg)
  Log Koa (Koawin est  ): 4.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-009 
       Octanol/air (Koa) model:  3.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  3.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5203 E-12 cm3/molecule-sec
      Half-Life =    20.557 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.689
      Log Koc:  0.939 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       63.3  hours   (2.637 days)
    Half-Life from Model Lake :      791.9  hours   (32.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.89            493          1000       
   Water     42.1            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 368 hr

Click to predict properties on the Chemicalize site


Advertisement