ChemSpider 2D Image | Methyl 4-fluoro-2-hydroxybutanoate | C5H9FO3

Methyl 4-fluoro-2-hydroxybutanoate

  • Molecular FormulaC5H9FO3
  • Average mass136.122 Da
  • Monoisotopic mass136.053574 Da
  • ChemSpider ID40997

More details:

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

4-Fluoro-2-hydroxybutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-fluoro-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 4-fluoro-2-hydroxybutanoate [ACD/IUPAC Name]
Methyl-4-fluor-2-hydroxybutanoat [German] [ACD/IUPAC Name]
4-FLUORO-2-HYDROXYBUTYRIC ACID METHYL ESTER
63904-99-4 [RN]
BUTANOIC ACID,4-FLUORO-2-HYDROXY-, METHYL ESTER
Butyric acid, 4-fluoro-2-hydroxy-, methyl ester
MFCD01737303

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

TL 1333 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 186.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.2±6.0 kJ/mol
Flash Point: 66.8±21.8 °C
Index of Refraction: 1.401
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.51
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.51
Polar Surface Area: 47 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 117.9±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.478  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.528e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0082e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -2.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0157
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1985  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0098  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8780
   Biowin6 (MITI Non-Linear Model):   0.2381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9473
 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):  56.8 Pa (0.426 mm Hg)
  Log Koa (Koawin est  ): 2.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-008 
       Octanol/air (Koa) model:  3.61E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-006 
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  2.88E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7554 E-12 cm3/molecule-sec
      Half-Life =     2.848 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.093
      Log Koc:  0.039 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.715E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.037  days   
  Kb Half-Life at pH 7:     140.373  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.313  hours
    Half-Life from Model Lake :      188.5  hours   (7.855 days)

 Removal In Wastewater Treatment:
    Total removal:               6.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                4.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11              68.4         1000       
   Water     47.2            360          1000       
   Soil      41.7            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 250 hr

Click to predict properties on the Chemicalize site


Advertisement