ChemSpider 2D Image | 5-[2-Hydroxy-3-(1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile | C21H24N4O2

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

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID2248367

More details:

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

5-[2-Hydroxy-3-(1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[2-Hydroxy-3-(1-piperidinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
5-[2-Hydroxy-3-(1-pipéridinyl)propyl]-3-méthyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1,5-dihydro-5-[2-hydroxy-3-(1-piperidinyl)propyl]-3-methyl-1-oxo- [ACD/Index Name]
5-(2-Hydroxy-3-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-piperidin-1-ylpropyl)-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
5-(2-hydroxy-3-piperidylpropyl)-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazole-4-carbonitrile
5-[2-hydroxy-3-(piperidin-1-yl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
831246-60-7 [RN]

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

MLS000582116 [DBID]
SMR000201335 [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: 518.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 267.4±30.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): -0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 16.45
    Polar Surface Area: 71 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 272.6±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  243.4
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0094e+005 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 :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.8630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9076  (months      )
   Biowin4 (Primary Survey Model) :   3.0156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0039
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9975
 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):  3.83E-010 Pa (2.87E-012 mm Hg)
  Log Koa (Koawin est  ): 16.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+003 
       Octanol/air (Koa) model:  4.34E+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 = 135.7648 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 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    :  623.7
      Log Koc:  2.795 

 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 = -0.400 (BCF = 0.3977)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.756E+013  hours   (1.982E+012 days)
    Half-Life from Model Lake : 5.189E+014  hours   (2.162E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000116        1.86         1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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