ChemSpider 2D Image | Methyl 4-cyano-3-fluorobenzoate | C9H6FNO2

Methyl 4-cyano-3-fluorobenzoate

  • Molecular FormulaC9H6FNO2
  • Average mass179.148 Da
  • Monoisotopic mass179.038254 Da
  • ChemSpider ID16451837

More details:

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

268734-34-5 [RN]
4-Cyano-3-fluorobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-cyano-3-fluoro-, methyl ester [ACD/Index Name]
Methyl 4-cyano-3-fluorobenzoate [ACD/IUPAC Name]
Methyl-4-cyan-3-fluorbenzoat [German] [ACD/IUPAC Name]
[268734-34-5] [RN]
144230-52-4 [RN]
4-Cyano-3-fluorobenzoicacidmethylester
BR-61304
CA-4108
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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: 1.3±0.1 g/cm3
Boiling Point: 294.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.1±24.6 °C
Index of Refraction: 1.515
Molar Refractivity: 42.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.92
ACD/KOC (pH 5.5): 217.34
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.92
ACD/KOC (pH 7.4): 217.34
Polar Surface Area: 50 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 141.0±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00563  (Modified Grain method)
    Subcooled liquid VP: 0.0118 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):  1363
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1179.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-007  atm-m3/mole
   Group Method:   4.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.737E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3334
   Biowin2 (Non-Linear Model)     :   0.2069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7665  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6370
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 6.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  5.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  4.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3130 E-12 cm3/molecule-sec
      Half-Life =    34.174 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.03
      Log Koc:  1.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.107E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.314  days   
  Kb Half-Life at pH 7:      13.137  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.513 (BCF = 3.26)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1845  hours   (76.89 days)
    Half-Life from Model Lake : 2.024E+004  hours   (843.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            820          1000       
   Water     35.6            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 887 hr

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