ChemSpider 2D Image | 4-Cyanophenyl 4-butylbenzoate | C18H17NO2

4-Cyanophenyl 4-butylbenzoate

  • Molecular FormulaC18H17NO2
  • Average mass279.333 Da
  • Monoisotopic mass279.125916 Da
  • ChemSpider ID148739

More details:

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

38690-77-6 [RN]
4-(n-butyl)benzoic acid-4'-cyanophenol ester
4-Butylbenzoate de 4-cyanophényle [French] [ACD/IUPAC Name]
4-Cyanophenyl 4-butylbenzoate [ACD/IUPAC Name]
4-Cyanphenyl-4-butylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-butyl-, 4-cyanophenyl ester [ACD/Index Name]
(4-cyanophenyl) 4-butylbenzoate
[38690-77-6] [RN]
254-085-6 [EINECS]
4-Butylbenzoic acid 4-cyanophenyl ester
More...

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

CCRIS 4693 [DBID]
ZINC02023154 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar B22420
      20/21-65 Alfa Aesar B22420
      36 Alfa Aesar B22420
      6.1 Alfa Aesar B22420
      9-26-36/37-60 Alfa Aesar B22420
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B22420
      H302-H312-H332-H315-H319-H335 Alfa Aesar B22420
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22420
      Warning Alfa Aesar B22420
  • Gas Chromatography

    • Retention Index (Kovats):

      2323 (estimated with error: 89) NIST Spectra mainlib_52770, replib_307507

    • Retention Index (Linear):

      2385 (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: 38690776; 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: 1.1±0.1 g/cm3
Boiling Point: 441.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 218.8±13.5 °C
Index of Refraction: 1.577
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2431.67
ACD/KOC (pH 5.5): 9230.51
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2431.67
ACD/KOC (pH 7.4): 9230.51
Polar Surface Area: 50 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 244.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-007  (Modified Grain method)
    Subcooled liquid VP: 7.59E-006 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):  1.01
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -4.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2588
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.2417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2226
 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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.000764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.0576 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6498 E-12 cm3/molecule-sec
      Half-Life =     1.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+004
      Log Koc:  4.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.412E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.683  days   
  Kb Half-Life at pH 7:      56.831  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.852 (BCF = 710.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3060  hours   (127.5 days)
    Half-Life from Model Lake : 3.352E+004  hours   (1397 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.26            29.7         1000       
   Water     19              360          1000       
   Soil      70.5            720          1000       
   Sediment  9.25            3.24e+003    0          
     Persistence Time: 597 hr

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