ChemSpider 2D Image | 5-{3-[(3,5-Dimethylphenyl)amino]-2-hydroxypropyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile | C24H24N4O2

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

  • Molecular FormulaC24H24N4O2
  • Average mass400.473 Da
  • Monoisotopic mass400.189911 Da
  • ChemSpider ID2411518

More details:

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

5-{3-[(3,5-Dimethylphenyl)amino]-2-hydroxypropyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
5-{3-[(3,5-Dimethylphenyl)amino]-2-hydroxypropyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
5-{3-[(3,5-Diméthylphényl)amino]-2-hydroxypropyl}-3-méthyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 5-[3-[(3,5-dimethylphenyl)amino]-2-hydroxypropyl]-1,5-dihydro-3-methyl-1-oxo- [ACD/Index Name]
5-(3-((3,5-dimethylphenyl)amino)-2-hydroxypropyl)-3-methyl-1-oxo-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-[3-(3,5-dimethylanilino)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
5-[3-(3,5-Dimethyl-phenylamino)-2-hydroxy-propyl]-3-methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-{3-[(3,5-dimethylphenyl)amino]-2-hydroxypropyl}-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazole-4-carbonitrile
8-{3-[(3,5-dimethylphenyl)amino]-2-hydroxypropyl}-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
876719-19-6 [RN]

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

BAS 10198373 [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: 620.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 329.2±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 115.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 125.14
    ACD/KOC (pH 5.5): 1080.83
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 134.66
    ACD/KOC (pH 7.4): 1163.06
    Polar Surface Area: 80 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 68.4±5.0 dyne/cm
    Molar Volume: 301.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-016  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  10.94
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.06 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 :   3.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7981  (months      )
   Biowin4 (Primary Survey Model) :   3.0062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6302
 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):  1.12E-011 Pa (8.37E-014 mm Hg)
  Log Koa (Koawin est  ): 18.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+005 
       Octanol/air (Koa) model:  6.71E+005 
   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 = 237.9342 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  5346
      Log Koc:  3.728 

 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 = 0.615 (BCF = 4.118)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.696E+014  hours   (1.54E+013 days)
    Half-Life from Model Lake : 4.032E+015  hours   (1.68E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000341        1.07         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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