ChemSpider 2D Image | 4-{(3-Cyanobenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-(1-naphthyl)benzonitrile | C30H23N5

4-{(3-Cyanobenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-(1-naphthyl)benzonitrile

  • Molecular FormulaC30H23N5
  • Average mass453.537 Da
  • Monoisotopic mass453.195343 Da
  • ChemSpider ID394508

More details:

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

4-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-yl-benzonitrile
4-{(3-Cyanbenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-(1-naphthyl)benzonitril [German] [ACD/IUPAC Name]
4-{(3-Cyanobenzyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}-2-(1-naphthyl)benzonitrile [ACD/IUPAC Name]
4-{(3-Cyanobenzyl)[(1-méthyl-1H-imidazol-5-yl)méthyl]amino}-2-(1-naphtyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(3-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino]-2-(1-naphthalenyl)- [ACD/Index Name]
CHEMBL27843
FTL

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

Density: 1.2±0.1 g/cm3
Boiling Point: 799.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 437.5±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 142.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 496.60
ACD/KOC (pH 5.5): 1399.40
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 5927.81
ACD/KOC (pH 7.4): 16704.45
Polar Surface Area: 69 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 391.4±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-016  (Modified Grain method)
    Subcooled liquid VP: 1.62E-013 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):  0.002233
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9967e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -12.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9404
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7773  (months      )
   Biowin4 (Primary Survey Model) :   2.7750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5582
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8599
 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):  2.16E-011 Pa (1.62E-013 mm Hg)
  Log Koa (Koawin est  ): 19.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+005 
       Octanol/air (Koa) model:  3.12E+006 
   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 = 190.0768 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.079E+007
      Log Koc:  7.033 

 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 = 4.292 (BCF = 1.96e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+011  hours   (8.942E+009 days)
    Half-Life from Model Lake : 2.341E+012  hours   (9.755E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0128          1.35         1000       
   Water     1.94            1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  64              1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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