ChemSpider 2D Image | MFCD03552031 | C21H24N4

MFCD03552031

  • Molecular FormulaC21H24N4
  • Average mass332.442 Da
  • Monoisotopic mass332.200104 Da
  • ChemSpider ID615654

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

3-ISOPROPYL-1-(4-METHYL-1-PIPERIDINYL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
3-Isopropyl-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Isopropyl-1-(4-methyl-1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Isopropyl-1-(4-méthyl-1-pipéridinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-Isopropyl-1-(4-methylpiperidin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03552031
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-(1-methylethyl)-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
1-(4-methylpiperidin-1-yl)-3-(propan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
1-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
2-(methylethyl)-4-(4-methylpiperidyl)-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3434/0145730 [DBID]
EU-0080725 [DBID]
ZINC00091866 [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: 1.653
    Molar Refractivity: 101.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 36.23
    ACD/KOC (pH 5.5): 149.66
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1046.21
    ACD/KOC (pH 7.4): 4321.91
    Polar Surface Area: 44 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 277.0±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  0.0008692
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -10.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7457
   Biowin2 (Non-Linear Model)     :   0.7835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0525  (months      )
   Biowin4 (Primary Survey Model) :   2.9464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1662
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4766
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  2.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9502 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.317E+005
      Log Koc:  5.120 

 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 = 4.334 (BCF = 2.159e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+009  hours   (4.926E+007 days)
    Half-Life from Model Lake :  1.29E+010  hours   (5.374E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.000339        5.04         1000       
   Water     1.56            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 5.86e+003 hr

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