ChemSpider 2D Image | 5-[2-Hydroxy-3-(4-methyl-1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile | C22H26N4O2

5-[2-Hydroxy-3-(4-methyl-1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID2411514

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

5-[2-Hydroxy-3-(4-methyl-1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[2-Hydroxy-3-(4-methyl-1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
5-[2-Hydroxy-3-(4-méthyl-1-pipéridinyl)propyl]-3-méthyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-[2-Hydroxy-3-(4-methyl-piperidin-1-yl)-propyl]-3-methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1,5-dihydro-5-[2-hydroxy-3-(4-methyl-1-piperidinyl)propyl]-3-methyl-1-oxo- [ACD/Index Name]
5-(2-hydroxy-3-(4-methylpiperidin-1-yl)propyl)-3-methyl-1-oxo-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
5-[2-hydroxy-3-(4-methylpiperidyl)propyl]-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazole-4-carbonitrile
8-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10198368 [DBID]
MLS000331504 [DBID]
SMR000220990 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 269.9±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.84
    ACD/KOC (pH 7.4): 22.18
    Polar Surface Area: 71 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 289.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-015  (Modified Grain method)
    Subcooled liquid VP: 1.59E-012 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):  87.89
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63170 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -14.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8327
   Biowin2 (Non-Linear Model)     :   0.8378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8766  (months      )
   Biowin4 (Primary Survey Model) :   2.9954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0447
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9176
 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):  2.12E-010 Pa (1.59E-012 mm Hg)
  Log Koa (Koawin est  ): 16.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  8.59E+003 
   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 = 137.4540 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   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    :  1010
      Log Koc:  3.004 

 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 = -0.079 (BCF = 0.8339)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.651E+013  hours   (1.521E+012 days)
    Half-Life from Model Lake : 3.983E+014  hours   (1.659E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000243        1.83         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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