ChemSpider 2D Image | Ethyl 4-cyanobenzoate | C10H9NO2

Ethyl 4-cyanobenzoate

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID73619

More details:

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

230-500-6 [EINECS]
4-Cyanobenzoate d'éthyle [French] [ACD/IUPAC Name]
7153-22-2 [RN]
Benzoic acid, 4-cyano-, ethyl ester [ACD/Index Name]
Ethyl 4-cyanobenzoate [ACD/IUPAC Name]
Ethyl-4-cyanbenzoat [German] [ACD/IUPAC Name]
[(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-hydroxybenzoate
[7153-22-2] [RN]
3-Hydroxy-1-(4-morpholinyl)-2,3,3-triphenyl-1-propanone [ACD/IUPAC Name]
4-cyanobenzoic acid ethyl ester
More...

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

MFCD00001824 [DBID]
CCRIS 4693 [DBID]
E18603_ALDRICH [DBID]
NSC62689 [DBID]
ZINC00404391 [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: 300.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 138.9±9.9 °C
Index of Refraction: 1.529
Molar Refractivity: 47.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.97
ACD/KOC (pH 5.5): 487.64
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.97
ACD/KOC (pH 7.4): 487.64
Polar Surface Area: 50 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 152.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
    Subcooled liquid VP: 0.00418 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):  804.1
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  385.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-007  atm-m3/mole
   Group Method:   2.03E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.131E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -4.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1453
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6890
   Biowin6 (MITI Non-Linear Model):   0.7461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.557 Pa (0.00418 mm Hg)
  Log Koa (Koawin est  ): 6.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-006 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000194 
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7442 E-12 cm3/molecule-sec
      Half-Life =     6.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.82
      Log Koc:  1.928 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.199  days   
  Kb Half-Life at pH 7:      71.992  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.737 (BCF = 5.458)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3819  hours   (159.1 days)
    Half-Life from Model Lake : 4.177E+004  hours   (1740 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.25            147          1000       
   Water     27.8            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 550 hr

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