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ChemSpider 2D Image | Diethyl 2-fluoropentanedioate | C9H15FO4

Diethyl 2-fluoropentanedioate

  • Molecular FormulaC9H15FO4
  • Average mass206.211 Da
  • Monoisotopic mass206.095444 Da
  • ChemSpider ID133041

More details:

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

2-Fluoropentanedioate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-fluoropentanedioate [ACD/IUPAC Name]
Diethyl-2-fluorpentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-fluoro-, diethyl ester [ACD/Index Name]
1842-31-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 89.0±16.7 °C
Index of Refraction: 1.414
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.06
ACD/KOC (pH 5.5): 126.36
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.06
ACD/KOC (pH 7.4): 126.36
Polar Surface Area: 53 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 189.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.419  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1314
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1729.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.652E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -3.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9977
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0239  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9513
   Biowin6 (MITI Non-Linear Model):   0.2961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9588
 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):  51.1 Pa (0.383 mm Hg)
  Log Koa (Koawin est  ): 5.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-008 
       Octanol/air (Koa) model:  1.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4299 E-12 cm3/molecule-sec
      Half-Life =     3.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.24
      Log Koc:  1.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.394E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.815  hours  
  Kb Half-Life at pH 7:       5.756  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.644 (BCF = 4.404)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      327.3  hours   (13.64 days)
    Half-Life from Model Lake :       3691  hours   (153.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.03            74.8         1000       
   Water     33.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 424 hr

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