ChemSpider 2D Image | N-Cycloheptyl-1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carboxamide | C17H22N4O

N-Cycloheptyl-1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carboxamide

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID3020184

More details:

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

1H-Imidazole-4-carboxamide, N-cycloheptyl-1-(6-methyl-2-pyridinyl)- [ACD/Index Name]
N-Cycloheptyl-1-(6-methyl-2-pyridinyl)-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
N-Cycloheptyl-1-(6-méthyl-2-pyridinyl)-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
477864-43-0 [RN]
MFCD02082719 [MDL number]
N-cycloheptyl-1-(6-methyl-2-pyridyl)imidazole-4-carboxamide
N-cycloheptyl-1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxamide
N-cycloheptyl-1-(6-methylpyridin-2-yl)imidazole-4-carboxamide

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

MLS000326958 [DBID]
SMR000179521 [DBID]
ZINC04002630 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±27.3 °C
Index of Refraction: 1.638
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.79
ACD/KOC (pH 5.5): 294.46
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.89
ACD/KOC (pH 7.4): 295.92
Polar Surface Area: 60 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 242.1±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-009 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):  7.193
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8121.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.227E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -14.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.5991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1965  (months      )
   Biowin4 (Primary Survey Model) :   3.5354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1309
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6203
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 18.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  8.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6432 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2171
      Log Koc:  3.337 

 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 = 2.223 (BCF = 167)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+013  hours   (9.823E+011 days)
    Half-Life from Model Lake : 2.572E+014  hours   (1.072E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       4.71e-008       4.23         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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