ChemSpider 2D Image | MFCD00649400 | C20H16N4

MFCD00649400

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID592603

More details:

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

1-(Benzylamino)-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(Benzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(Benzylamino)-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-BENZYLAMINO-3-METHYL-BENZO(4,5)IMIDAZO(1,2-A)PYRIDINE-4-CARBONITRILE
1-Benzylamino-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
MFCD00649400
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[(phenylmethyl)amino]- [ACD/Index Name]
13-(benzylamino)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
294850-01-4 [RN]
2-methyl-4-[benzylamino]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

BAS 00280570 [DBID]
ZINC00044922 [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: 1.674
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 200.98
    ACD/KOC (pH 5.5): 1211.96
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 468.99
    ACD/KOC (pH 7.4): 2828.12
    Polar Surface Area: 53 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 256.6±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 3.76E-009 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):  0.01407
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.186E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2387  (months      )
   Biowin4 (Primary Survey Model) :   3.1598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2353
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5570
 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):  5.01E-007 Pa (3.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98 
       Octanol/air (Koa) model:  7.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8791 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.183E+005
      Log Koc:  5.073 

 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 = 3.351 (BCF = 2246)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.039E+011  hours   (2.933E+010 days)
    Half-Life from Model Lake : 7.679E+012  hours   (3.2E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       1.85e-006       9.92         1000       
   Water     5.07            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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