ChemSpider 2D Image | MFCD03666870 | C21H24N4

MFCD03666870

  • Molecular FormulaC21H24N4
  • Average mass332.442 Da
  • Monoisotopic mass332.200104 Da
  • ChemSpider ID822679

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

2-ALLYL-1-(ISOPENTYLAMINO)-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-Allyl-3-methyl-1-[(3-methylbutyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03666870
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[(3-methylbutyl)amino]-2-(2-propen-1-yl)-
11-methyl-13-[(3-methylbutyl)amino]-12-(prop-2-en-1-yl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
2-allyl-1-(isopentylamino)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-Allyl-3-methyl-1-(3-methyl-butylamino)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-methyl-4-[(3-methylbutyl)amino]-3-prop-2-enyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-methyl-1-(3-methylbutylamino)-2-prop-2-enylpyrido[1,2-a]benzimidazole-4-carbonitrile
3-methyl-1-[(3-methylbutyl)amino]-2-(prop-2-en-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00544687 [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: 1.606
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1034.09
    ACD/KOC (pH 5.5): 3891.07
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2463.52
    ACD/KOC (pH 7.4): 9269.73
    Polar Surface Area: 53 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 298.6±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  0.0002672
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -11.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7719
   Biowin2 (Non-Linear Model)     :   0.8984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0975  (months      )
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2768
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8106
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  1.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4355 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+005
      Log Koc:  5.234 

 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 = 4.621 (BCF = 4.18e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+010  hours   (5.411E+008 days)
    Half-Life from Model Lake : 1.417E+011  hours   (5.903E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       3.37e-005       3.44         1000       
   Water     1.25            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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