ChemSpider 2D Image | Ethyl 4-cyano-3-fluorobenzoate | C10H8FNO2

Ethyl 4-cyano-3-fluorobenzoate

  • Molecular FormulaC10H8FNO2
  • Average mass193.174 Da
  • Monoisotopic mass193.053909 Da
  • ChemSpider ID14731107

More details:

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

4-Cyano-3-fluorobenzoate d'éthyle [French] [ACD/IUPAC Name]
4-Cyano-3-fluorobenzoic acid ethyl ester
952183-53-8 [RN]
Benzoic acid, 4-cyano-3-fluoro-, ethyl ester [ACD/Index Name]
Ethyl 4-cyano-3-fluorobenzoate [ACD/IUPAC Name]
Ethyl-4-cyan-3-fluorbenzoat [German] [ACD/IUPAC Name]
NCR BF DVO2 [WLN]
[952183-53-8] [RN]
1-methyl-3,4-dihydro-2H-quinoline
DB-0604
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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: 1.2±0.1 g/cm3
    Boiling Point: 307.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.0±25.1 °C
    Index of Refraction: 1.511
    Molar Refractivity: 47.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.57
    ACD/KOC (pH 5.5): 393.08
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.57
    ACD/KOC (pH 7.4): 393.08
    Polar Surface Area: 50 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 43.5±5.0 dyne/cm
    Molar Volume: 157.4±5.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00191  (Modified Grain method)
    Subcooled liquid VP: 0.00505 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):  442.2
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-007  atm-m3/mole
   Group Method:   5.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -4.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3268
   Biowin2 (Non-Linear Model)     :   0.1761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.673 Pa (0.00505 mm Hg)
  Log Koa (Koawin est  ): 6.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  1.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7591 E-12 cm3/molecule-sec
      Half-Life =     6.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.2
      Log Koc:  2.147 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.768E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.391  days   
  Kb Half-Life at pH 7:      13.909  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.891 (BCF = 7.787)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1422  hours   (59.23 days)
    Half-Life from Model Lake : 1.562E+004  hours   (651 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            146          1000       
   Water     27              900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 977 hr

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