ChemSpider 2D Image | MFCD03551984 | C19H22N4

MFCD03551984

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID818405

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

2-ETHYL-1-(ISOBUTYLAMINO)-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-Ethyl-1-(isobutylamino)-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Ethyl-1-(isobutylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Éthyl-1-(isobutylamino)-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03551984
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-ethyl-3-methyl-1-[(2-methylpropyl)amino]- [ACD/Index Name]
12-ethyl-11-methyl-13-[(2-methylpropyl)amino]-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-ethyl-1-(isobutylamino)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-Ethyl-1-isobutylamino-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-ethyl-3-methyl-1-(2-methylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41549683 [DBID]
ZINC00536216 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 231.90
    ACD/KOC (pH 5.5): 1160.50
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 886.28
    ACD/KOC (pH 7.4): 4435.12
    Polar Surface Area: 53 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 266.4±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  0.00201
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -11.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7843
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1550  (months      )
   Biowin4 (Primary Survey Model) :   3.0950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2669
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6956
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 17.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8897 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.044E+004
      Log Koc:  4.703 

 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 = 4.145 (BCF = 1.396e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+010  hours   (6.821E+008 days)
    Half-Life from Model Lake : 1.786E+011  hours   (7.442E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       7.35e-006       7.15         1000       
   Water     1.84            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 5.63e+003 hr

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