ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-({2-[(3-methylbenzyl)sulfanyl]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzamide | C30H32N4OS

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-({2-[(3-methylbenzyl)sulfanyl]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzamide

  • Molecular FormulaC30H32N4OS
  • Average mass496.666 Da
  • Monoisotopic mass496.229675 Da
  • ChemSpider ID20296481

More details:

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

Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-[[2-[[(3-methylphenyl)methyl]thio]-3H-imidazo[4,5-c]pyridin-3-yl]methyl]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-({2-[(3-methylbenzyl)sulfanyl]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-({2-[(3-methylbenzyl)sulfanyl]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-({2-[(3-méthylbenzyl)sulfanyl]-3H-imidazo[4,5-c]pyridin-3-yl}méthyl)benzamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 149.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 10658.24
ACD/KOC (pH 5.5): 21214.86
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23215.83
ACD/KOC (pH 7.4): 46210.29
Polar Surface Area: 85 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 408.2±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-018  (Modified Grain method)
    Subcooled liquid VP: 9.77E-015 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):  6.932e-005
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -15.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7759
   Biowin2 (Non-Linear Model)     :   0.3152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9725  (months      )
   Biowin4 (Primary Survey Model) :   3.2681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4344
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6696
 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):  1.3E-012 Pa (9.77E-015 mm Hg)
  Log Koa (Koawin est  ): 23.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+006 
       Octanol/air (Koa) model:  1.62E+011 
   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 = 328.8032 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.422 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.254E+007
      Log Koc:  7.720 

 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 = 3.114 (BCF = 1299)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+014  hours   (8.442E+012 days)
    Half-Life from Model Lake :  2.21E+015  hours   (9.21E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00175         0.352        1000       
   Water     1.28            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 5.36e+003 hr

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