ChemSpider 2D Image | 3-fluoropyruvate | C3H3FO3

3-fluoropyruvate

  • Molecular FormulaC3H3FO3
  • Average mass106.052 Da
  • Monoisotopic mass106.006622 Da
  • ChemSpider ID61263

More details:






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

3-Fluor-2-oxopropansäure [German] [ACD/IUPAC Name]
3-Fluoro-2-oxopropanoic acid [ACD/IUPAC Name]
3-fluoropyruvate
3-Fluoropyruvic acid
433-48-7 [RN]
Acide 3-fluoro-2-oxopropanoïque [French] [ACD/IUPAC Name]
Fluoropyruvic acid
Propanoic acid, 3-fluoro-2-oxo- [ACD/Index Name]
β-Fluoropyruvic acid
2923-22-0 [RN]
More...

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

040OM3QF5R [DBID]
1746780 [DBID]
BRN 1746780 [DBID]
NSC 21734 [DBID]
NSC21734 [DBID]
UNII:040OM3QF5R [DBID]
UNII-040OM3QF5R [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 174.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 59.6±20.4 °C
Index of Refraction: 1.387
Molar Refractivity: 17.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -4.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 75.2±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.527  (Modified Grain method)
    Subcooled liquid VP: 0.572 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):  1e+006
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5508e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -6.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.8953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3294  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6446
   Biowin6 (MITI Non-Linear Model):   0.0493
 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):  76.3 Pa (0.572 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-008 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-006 
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  5.55E-006 

 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): 2.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+005  hours   (5789 days)
    Half-Life from Model Lake : 1.516E+006  hours   (6.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           438          1000       
   Water     34.5            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 385 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.527  (Modified Grain method)
    Subcooled liquid VP: 0.572 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):  1e+006
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5508e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -6.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.8953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3294  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6446
   Biowin6 (MITI Non-Linear Model):   0.0493
 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):  76.3 Pa (0.572 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-008 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-006 
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  5.55E-006 

 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): 2.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+005  hours   (5789 days)
    Half-Life from Model Lake : 1.516E+006  hours   (6.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           438          1000       
   Water     34.5            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 385 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.527  (Modified Grain method)
    Subcooled liquid VP: 0.572 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):  1e+006
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5508e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -6.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.8953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3294  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6446
   Biowin6 (MITI Non-Linear Model):   0.0493
 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):  76.3 Pa (0.572 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-008 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-006 
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  5.55E-006 

 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): 2.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+005  hours   (5789 days)
    Half-Life from Model Lake : 1.516E+006  hours   (6.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           438          1000       
   Water     34.5            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 385 hr




                    

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