ChemSpider 2D Image | Ethyl 2,2-difluoro-4-pentenoate | C7H10F2O2

Ethyl 2,2-difluoro-4-pentenoate

  • Molecular FormulaC7H10F2O2
  • Average mass164.150 Da
  • Monoisotopic mass164.064880 Da
  • ChemSpider ID13731049

More details:

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

110482-96-7 [RN]
2,2-Difluoro-4-penténoate d'éthyle [French] [ACD/IUPAC Name]
4-Pentenoic acid, 2,2-difluoro-, ethyl ester [ACD/Index Name]
Ethyl 2,2-difluoro-4-pentenoate [ACD/IUPAC Name]
Ethyl 2,2-difluoropent-4-enoate
Ethyl-2,2-difluor-4-pentenoat [German] [ACD/IUPAC Name]
[110482-96-7] [RN]
2,2-difluoro-4-Pentenoic acid Ethyl ester
ACMC-209w0r
BD227419
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 127.5±35.0 °C at 760 mmHg
    Vapour Pressure: 11.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.5±3.0 kJ/mol
    Flash Point: 31.0±20.8 °C
    Index of Refraction: 1.388
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.95
    ACD/KOC (pH 5.5): 275.01
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.95
    ACD/KOC (pH 7.4): 275.01
    Polar Surface Area: 26 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 23.6±3.0 dyne/cm
    Molar Volume: 153.6±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.5
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.807E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6596
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7877
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4255
 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):  1.32E+003 Pa (9.88 mm Hg)
  Log Koa (Koawin est  ): 3.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-009 
       Octanol/air (Koa) model:  1.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.23E-008 
       Mackay model           :  1.82E-007 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2313 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.98
      Log Koc:  1.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.644E+003  L/mol-sec
  Kb Half-Life at pH 8:       7.028  minutes
  Kb Half-Life at pH 7:       1.171  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.361 (BCF = 22.94)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.773  hours
    Half-Life from Model Lake :      126.8  hours   (5.282 days)

 Removal In Wastewater Treatment:
    Total removal:              41.42  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:               38.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            6.68         1000       
   Water     30.9            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.29            3.24e+003    0          
     Persistence Time: 217 hr

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