ChemSpider 2D Image | 4-Cyanophenyl 4-ethylbenzoate | C16H13NO2

4-Cyanophenyl 4-ethylbenzoate

  • Molecular FormulaC16H13NO2
  • Average mass251.280 Da
  • Monoisotopic mass251.094635 Da
  • ChemSpider ID507377

More details:

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

4-Cyanophenyl 4-ethylbenzoate [ACD/IUPAC Name]
4-cyanophenyl-4'-ethylbenzoate
4-Cyanphenyl-4-ethylbenzoat [German] [ACD/IUPAC Name]
4-Éthylbenzoate de 4-cyanophényle [French] [ACD/IUPAC Name]
4-ethylbenzoic acid-4'-cyanophenol ester
56131-48-7 [RN]
Benzoic acid, 4-ethyl-, 4-cyanophenyl ester [ACD/Index Name]
[56131-48-7] [RN]
4-cyano-4-ethyl-2-phenyl-1-cyclohexa-1,5-dienecarboxylate
4-Cyanophenyl 4-ethyl-benzoate
More...

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

AE-641/30190050 [DBID]
ChemDiv3_000095 [DBID]
EU-0066722 [DBID]
ZINC00225428 [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2124 (estimated with error: 89) NIST Spectra mainlib_307125, replib_141934

    • Retention Index (Linear):

      2167 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 56131487; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 206.1±13.5 °C
Index of Refraction: 1.592
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 885.15
ACD/KOC (pH 5.5): 4477.90
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 885.15
ACD/KOC (pH 7.4): 4477.90
Polar Surface Area: 50 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 212.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-005 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):  10.04
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.640E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -5.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1638
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3904
   Biowin6 (MITI Non-Linear Model):   0.2328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0431
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 8.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.000141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8731 E-12 cm3/molecule-sec
      Half-Life =     1.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3139
      Log Koc:  3.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.481E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.415  days   
  Kb Half-Life at pH 7:      54.148  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.095 (BCF = 124.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5101  hours   (212.5 days)
    Half-Life from Model Lake : 5.578E+004  hours   (2324 days)

 Removal In Wastewater Treatment:
    Total removal:              16.35  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.598           43.7         1000       
   Water     14.7            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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