ChemSpider 2D Image | MFCD03285639 | C21H21N5

MFCD03285639

  • Molecular FormulaC21H21N5
  • Average mass343.425 Da
  • Monoisotopic mass343.179688 Da
  • ChemSpider ID612890

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

1-(1H-imidazol-1-yl)-2-isopentyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-(1H-Imidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(1H-Imidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(1H-Imidazol-1-yl)-3-méthyl-2-(3-méthylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03285639
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(1H-imidazol-1-yl)-3-methyl-2-(3-methylbutyl)- [ACD/Index Name]
1-(1H-IMIDAZOL-1-YL)-2-ISOPENTYL-3-ME-PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-Imidazol-1-yl-3-methyl-2-(3-methyl-butyl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-imidazol-1-yl-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
385389-74-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079695 [DBID]
ZINC00085751 [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: 1.664
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1258.68
    ACD/KOC (pH 5.5): 5750.76
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1266.68
    ACD/KOC (pH 7.4): 5787.33
    Polar Surface Area: 59 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 281.7±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.00854
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0004
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2081  (months      )
   Biowin4 (Primary Survey Model) :   3.1500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1951
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6245
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 19.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  5.87E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3724 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.763E+004
      Log Koc:  4.678 

 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 = 3.380 (BCF = 2399)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+012  hours   (2.216E+011 days)
    Half-Life from Model Lake : 5.802E+013  hours   (2.418E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       9.12e-007       5.66         1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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