ChemSpider 2D Image | 4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide | C22H25N5O

4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide

  • Molecular FormulaC22H25N5O
  • Average mass375.467 Da
  • Monoisotopic mass375.205902 Da
  • ChemSpider ID9871203

More details:

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

1H-Imidazole-2-carboxamide, 5-cyano-N-[2-(1-cyclohexen-1-yl)-4-(4-piperidinyl)phenyl]- [ACD/Index Name]
4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide
5-Cyan-N-[2-(1-cyclohexen-1-yl)-4-(4-piperidinyl)phenyl]-1H-imidazol-2-carboxamid [German] [ACD/IUPAC Name]
5-Cyano-N-[2-(1-cyclohexen-1-yl)-4-(4-piperidinyl)phenyl]-1H-imidazole-2-carboxamide [ACD/IUPAC Name]
5-Cyano-N-[2-(1-cyclohexén-1-yl)-4-(4-pipéridinyl)phényl]-1H-imidazole-2-carboxamide [French] [ACD/IUPAC Name]
5-cyano-N-[2-(cyclohex-1-en-1-yl)-4-(piperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
4-cyano-N-(5-(piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide
5-cyano-N-(2-cyclohexenyl-4-(piperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
885692-12-6 [RN]
KRJ

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.51
Polar Surface Area: 94 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 295.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-016  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  0.9914
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.286E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -16.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2944
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1824  (months      )
   Biowin4 (Primary Survey Model) :   3.4210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0138
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0512
 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):  1.12E-010 Pa (8.41E-013 mm Hg)
  Log Koa (Koawin est  ): 20.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  2.58E+007 
   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 = 200.4962 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.041E+004
      Log Koc:  4.017 

 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 = 2.344 (BCF = 220.7)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.481E+014  hours   (2.284E+013 days)
    Half-Life from Model Lake : 5.979E+015  hours   (2.491E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       2.22e-005       0.25         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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