ChemSpider 2D Image | MFCD03268807 | C24H30N4

MFCD03268807

  • Molecular FormulaC24H30N4
  • Average mass374.522 Da
  • Monoisotopic mass374.247040 Da
  • ChemSpider ID2844371

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

1-(cyclohexylamino)-2-isopentyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-(Cyclohexylamino)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(Cyclohexylamino)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(Cyclohexylamino)-3-méthyl-2-(3-méthylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03268807
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(cyclohexylamino)-3-methyl-2-(3-methylbutyl)- [ACD/Index Name]
1-(CYCLOHEXYLAMINO)-2-ISOPENTYL-3-ME-PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-Cyclohexylamino-3-methyl-2-(3-methyl-butyl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
4-(cyclohexylamino)-2-methyl-3-(3-methylbutyl)-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
497866-61-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41048817 [DBID]
ZINC04114921 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 3605.27
    ACD/KOC (pH 5.5): 8033.35
    ACD/LogD (pH 7.4): 5.81
    ACD/BCF (pH 7.4): 15191.10
    ACD/KOC (pH 7.4): 33849.14
    Polar Surface Area: 53 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 319.1±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) =  8.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    Subcooled liquid VP: 6.35E-010 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):  9.042e-006
       log Kow used: 8.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.56  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.8294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0045  (months      )
   Biowin4 (Primary Survey Model) :   2.9967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3589
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1766
 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):  8.47E-008 Pa (6.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.4 
       Octanol/air (Koa) model:  1.91E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0273 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.206E+005
      Log Koc:  5.344 

 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 = 2.671 (BCF = 468.4)
       log Kow used: 8.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.939E+009  hours   (4.141E+008 days)
    Half-Life from Model Lake : 1.084E+011  hours   (4.518E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.000556        4.21         1000       
   Water     1.15            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 6.22e+003 hr

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