ChemSpider 2D Image | 5-{2-Hydroxy-3-[(3-methoxyphenyl)amino]propyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile | C23H22N4O3

5-{2-Hydroxy-3-[(3-methoxyphenyl)amino]propyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC23H22N4O3
  • Average mass402.446 Da
  • Monoisotopic mass402.169189 Da
  • ChemSpider ID2411521

More details:

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

5-{2-Hydroxy-3-[(3-methoxyphenyl)amino]propyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{2-Hydroxy-3-[(3-methoxyphenyl)amino]propyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
5-{2-Hydroxy-3-[(3-méthoxyphényl)amino]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-[(3-methoxyphenyl)amino]propyl]-3-methyl-1-oxo- [ACD/Index Name]
5-(2-hydroxy-3-((3-methoxyphenyl)amino)propyl)-3-methyl-1-oxo-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-[2-hydroxy-3-(3-methoxyanilino)propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
5-[2-Hydroxy-3-(3-methoxy-phenylamino)-propyl]-3-methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-{2-hydroxy-3-[(3-methoxyphenyl)amino]propyl}-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazole-4-carbonitrile
850803-59-7 [RN]

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

BAS 10198382 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 634.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 337.2±31.5 °C
    Index of Refraction: 1.694
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.10
    ACD/KOC (pH 5.5): 485.91
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.94
    ACD/KOC (pH 7.4): 496.07
    Polar Surface Area: 89 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 292.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-016  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  78.07
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9247
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8853  (months      )
   Biowin4 (Primary Survey Model) :   3.2175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8837
 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):  1.08E-011 Pa (8.1E-014 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+005 
       Octanol/air (Koa) model:  1.35E+006 
   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 = 238.4919 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  1451
      Log Koc:  3.162 

 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 = -0.166 (BCF = 0.6826)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.627E+015  hours   (3.178E+014 days)
    Half-Life from Model Lake :  8.32E+016  hours   (3.467E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.75e-005       1.07         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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