ChemSpider 2D Image | 4-Cyanophenyl 4-hexylbenzoate | C20H21NO2

4-Cyanophenyl 4-hexylbenzoate

  • Molecular FormulaC20H21NO2
  • Average mass307.386 Da
  • Monoisotopic mass307.157227 Da
  • ChemSpider ID149419

More details:

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

4-Cyanophenyl 4-hexylbenzoate [ACD/IUPAC Name]
4-Cyanphenyl-4-hexylbenzoat [German] [ACD/IUPAC Name]
4-Hexylbenzoate de 4-cyanophényle [French] [ACD/IUPAC Name]
50793-85-6 [RN]
Benzoic acid, 4-hexyl-, 4-cyanophenyl ester [ACD/Index Name]
p-Cyanophenyl p-hexylbenzoate
(4-cyanophenyl) 4-hexylbenzoate
256-767-9 [EINECS]
4-CYANOPHENYL 4-HEXYLBENZOATE|4-CYANOPHENYL 4-HEXYLBENZOATE
4-CYANOPHENYL 4-N-HEXYLBENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02022873 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22 Alfa Aesar B22471
      36 Alfa Aesar B22471
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B22471
      H302 Alfa Aesar B22471
      P280f Alfa Aesar B22471
      Warning Alfa Aesar B22471
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22471

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 231.8±13.5 °C
Index of Refraction: 1.565
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33098.21
ACD/KOC (pH 5.5): 59821.91
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33098.21
ACD/KOC (pH 7.4): 59821.91
Polar Surface Area: 50 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 277.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.1007
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -4.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2455
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8012  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.2508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1706
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 10.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4759 E-12 cm3/molecule-sec
      Half-Life =     0.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.632E+004
      Log Koc:  4.560 

 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 = 3.608 (BCF = 4054)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1822  hours   (75.91 days)
    Half-Life from Model Lake : 2.002E+004  hours   (834.2 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           22.4         1000       
   Water     10.5            360          1000       
   Soil      49.2            720          1000       
   Sediment  39.5            3.24e+003    0          
     Persistence Time: 856 hr

Click to predict properties on the Chemicalize site


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