ChemSpider 2D Image | MFCD00039529 | C2H3FO2

MFCD00039529

  • Molecular FormulaC2H3FO2
  • Average mass78.042 Da
  • Monoisotopic mass78.011711 Da
  • ChemSpider ID10205670

More details:

Featured data source
The Merck Index Online

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

144-49-0 [RN]
205-631-7 [EINECS]
Acetic acid, 2-fluoro- [ACD/Index Name]
Acide fluoroacétique [French] [ACD/IUPAC Name]
a-Fluoroacetic Acid
FLUORACETIC ACID
Fluoressigsäure [German] [ACD/IUPAC Name]
Fluoroacetic acid [ACD/IUPAC Name]
fluoroaceticacid
MFCD00039529
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP1JV9U41M [DBID]
AI3-28547 [DBID]
BRN 1739053 [DBID]
C06108 [DBID]
Caswell No. 462 [DBID]
CHEBI:30775 [DBID]
DivK1c_007011 [DBID]
EPA Pesticide Chemical Code 075001 [DBID]
HSDB 2082 [DBID]
KBio1_001955 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 167.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.6±6.0 kJ/mol
Flash Point: 55.3±19.0 °C
Index of Refraction: 1.344
Molar Refractivity: 13.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 61.6±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27  (Modified Grain method)
    MP  (exp database):  35.2 deg C
    BP  (exp database):  168 deg C
    Subcooled liquid VP: 1.56 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):  3.102e+005
       log Kow used: 0.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2395e+005 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.9271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3913  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7279
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0488
 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):  208 Pa (1.56 mm Hg)
  Log Koa (Koawin est  ): 4.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-008 
       Octanol/air (Koa) model:  5.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  4.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5858 E-12 cm3/molecule-sec
      Half-Life =    18.257 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201
      Log Koc:  0.079 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      475.4  hours   (19.81 days)
    Half-Life from Model Lake :       5260  hours   (219.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.82            438          1000       
   Water     38.6            208          1000       
   Soil      52.5            416          1000       
   Sediment  0.0674          1.87e+003    0          
     Persistence Time: 280 hr

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