ChemSpider 2D Image | MFCD01038431 | C23H22N4O

MFCD01038431

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID2988236

More details:

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

2-Benzyl-1-[(3-hydroxypropyl)amino]-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Benzyl-1-[(3-hydroxypropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Benzyl-1-[(3-hydroxypropyl)amino]-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD01038431
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(3-hydroxypropyl)amino]-3-methyl-2-(phenylmethyl)- [ACD/Index Name]
2-BENZYL-1-((3-HO-PROPYL)AMINO)-3-ME-PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-benzyl-1-(3-hydroxypropylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
307327-36-2 [RN]
4-[(3-hydroxypropyl)amino]-2-methyl-3-benzyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

EU-0012762 [DBID]
ZINC04034001 [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: 1.656
    Molar Refractivity: 111.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 159.38
    ACD/KOC (pH 5.5): 1031.13
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.39
    ACD/KOC (pH 7.4): 2370.29
    Polar Surface Area: 73 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 302.0±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-016  (Modified Grain method)
    Subcooled liquid VP: 6.05E-014 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):  0.003076
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -17.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1955  (months      )
   Biowin4 (Primary Survey Model) :   3.1370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1069
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3652
 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):  8.07E-012 Pa (6.05E-014 mm Hg)
  Log Koa (Koawin est  ): 22.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E+005 
       Octanol/air (Koa) model:  2.44E+010 
   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 =  43.4207 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.97E+004
      Log Koc:  4.599 

 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 = 2.982 (BCF = 960)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+016  hours   (4.472E+014 days)
    Half-Life from Model Lake : 1.171E+017  hours   (4.878E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       8.51e-006       5.91         1000       
   Water     3.54            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

    Click to predict properties on the Chemicalize site


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