ChemSpider 2D Image | 4-[5-(4-Pentylphenyl)-2-pyridinyl]benzonitrile | C23H22N2

4-[5-(4-Pentylphenyl)-2-pyridinyl]benzonitrile

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID555440

More details:

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

4-[5-(4-Pentylphenyl)-2-pyridinyl]benzonitril [German] [ACD/IUPAC Name]
4-[5-(4-Pentylphenyl)-2-pyridinyl]benzonitrile [ACD/IUPAC Name]
4-[5-(4-Pentylphényl)-2-pyridinyl]benzonitrile [French] [ACD/IUPAC Name]
4-[5-(4-pentylphenyl)pyridin-2-yl]benzonitrile
4-[5-(4-Pentyl-phenyl)-pyridin-2-yl]-benzonitrile
Benzonitrile, 4-[5-(4-pentylphenyl)-2-pyridinyl]- [ACD/Index Name]
99217-32-0 [RN]

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

BAS 00129919 [DBID]
ZINC02030435 [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: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 159.0±15.3 °C
Index of Refraction: 1.610
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70266.04
ACD/KOC (pH 5.5): 102179.80
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71123.34
ACD/KOC (pH 7.4): 103426.48
Polar Surface Area: 37 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 293.1±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-008 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):  0.01623
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   1.47E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9077
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0375
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0137
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4206 E-12 cm3/molecule-sec
      Half-Life =     1.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.75E+006
      Log Koc:  6.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.221 (BCF = 1.664e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.196E+005  hours   (2.998E+004 days)
    Half-Life from Model Lake :  7.85E+006  hours   (3.271E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0796          24.6         1000       
   Water     2.48            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  56.7            8.1e+003     0          
     Persistence Time: 3.44e+003 hr

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