ChemSpider 2D Image | MFCD00656728 | C20H16N4O

MFCD00656728

  • Molecular FormulaC20H16N4O
  • Average mass328.367 Da
  • Monoisotopic mass328.132416 Da
  • ChemSpider ID720832

More details:

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

1-(2-HYDROXY-5-METHYLANILINO)-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-(2-hydroxy-5-methylanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[(2-Hydroxy-5-methylphenyl)amino]-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[(2-Hydroxy-5-methylphenyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[(2-Hydroxy-5-méthylphényl)amino]-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD00656728
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[(2-hydroxy-5-methylphenyl)amino]-3-methyl- [ACD/Index Name]
1-(2-Hydroxy-5-methyl-phenylamino)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
13-[(2-hydroxy-5-methylphenyl)amino]-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
305331-40-2 [RN]

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

AF-399/36011048 [DBID]
BAS 00312746 [DBID]
ZINC00344296 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.95
    ACD/KOC (pH 5.5): 1969.98
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.95
    ACD/KOC (pH 7.4): 2011.61
    Polar Surface Area: 73 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 253.0±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-013  (Modified Grain method)
    Subcooled liquid VP: 4.4E-011 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):  0.009713
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.096E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -16.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1629  (months      )
   Biowin4 (Primary Survey Model) :   3.1030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1379
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8680
 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):  5.87E-009 Pa (4.4E-011 mm Hg)
  Log Koa (Koawin est  ): 22.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  511 
       Octanol/air (Koa) model:  2.49E+009 
   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 = 223.0470 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.82E+004
      Log Koc:  4.582 

 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 = 3.411 (BCF = 2576)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+015  hours   (8.388E+013 days)
    Half-Life from Model Lake : 2.196E+016  hours   (9.151E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       5.96e-008       1.15         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

    Click to predict properties on the Chemicalize site


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