ChemSpider 2D Image | 4-Cyanophenyl 4-propylbenzoate | C17H15NO2

4-Cyanophenyl 4-propylbenzoate

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID512959

More details:

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

4-(n-propyl)benzoic acid-4'-cyanophenol ester
4-Cyanophenyl 4-propylbenzoate [ACD/IUPAC Name]
4-Cyanphenyl-4-propylbenzoat [German] [ACD/IUPAC Name]
4-Propylbenzoate de 4-cyanophényle [French] [ACD/IUPAC Name]
56131-49-8 [RN]
Benzoic acid, 4-propyl-, 4-cyanophenyl ester [ACD/Index Name]
[56131-49-8] [RN]
4-cyanophenyl 4-n-propylbenzoate
4-Cyanophenyl 4'-propylbenzoate
4-CYANOPHENYL 4-PROPYL-BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02513612 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 212.4±13.5 °C
Index of Refraction: 1.584
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1829.03
ACD/KOC (pH 5.5): 7528.26
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1829.03
ACD/KOC (pH 7.4): 7528.26
Polar Surface Area: 50 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 228.3±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  3.189
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -5.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1571
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3981
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0691
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.000328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2367 E-12 cm3/molecule-sec
      Half-Life =     1.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5789
      Log Koc:  3.763 

 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 = 2.473 (BCF = 297.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3959  hours   (164.9 days)
    Half-Life from Model Lake : 4.332E+004  hours   (1805 days)

 Removal In Wastewater Treatment:
    Total removal:              35.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.59            35.5         1000       
   Water     14.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  4.48            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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