ChemSpider 2D Image | 1-{[1-(4-Cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridinecarbonitrile | C29H23N5O

1-{[1-(4-Cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridinecarbonitrile

  • Molecular FormulaC29H23N5O
  • Average mass457.526 Da
  • Monoisotopic mass457.190247 Da
  • ChemSpider ID3822060

More details:






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

1-{[1-(4-Cyanbenzyl)-1H-imidazol-5-yl]acetyl}-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridincarbonitril [German] [ACD/IUPAC Name]
1-{[1-(4-Cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-(1-naphthyl)-1,2,3,6-tetrahydro-4-pyridinecarbonitrile [ACD/IUPAC Name]
1-{2-[1-(4-Cyanobenzyl)-1H-imidazol-5-yl]acétyl}-5-(1-naphtyl)-1,2,3,6-tétrahydro-4-pyridinecarbonitrile [French] [ACD/IUPAC Name]
1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE
4-Pyridinecarbonitrile, 1-[2-[1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]acetyl]-1,2,3,6-tetrahydro-5-(1-naphthalenyl)- [ACD/Index Name]
CHEMBL30059
FTI

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 784.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 428.0±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 139.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 233.91
ACD/KOC (pH 5.5): 952.78
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1738.22
ACD/KOC (pH 7.4): 7080.28
Polar Surface Area: 86 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 373.5±7.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-017  (Modified Grain method)
    Subcooled liquid VP: 4.01E-014 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):  0.1687
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058013 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.458E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -16.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4085
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8942  (months      )
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3245
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4615
 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):  5.35E-012 Pa (4.01E-014 mm Hg)
  Log Koa (Koawin est  ): 20.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+005 
       Octanol/air (Koa) model:  2.39E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5403 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.436250 E-17 cm3/molecule-sec
      Half-Life =     0.258 Days (at 7E11 mol/cm3)
      Half-Life =      6.200 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.973E+006
      Log Koc:  6.999 

 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 = 2.576 (BCF = 376.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+015  hours   (1.17E+014 days)
    Half-Life from Model Lake : 3.063E+016  hours   (1.276E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000113        1.31         1000       
   Water     8.15            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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