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ChemSpider 2D Image | MFCD03688256 | C21H21N5

MFCD03688256

  • Molecular FormulaC21H21N5
  • Average mass343.425 Da
  • Monoisotopic mass343.179688 Da
  • ChemSpider ID2693802

More details:

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

2-Butyl-3-methyl-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Butyl-3-methyl-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Butyl-3-méthyl-1-(2-méthyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-Butyl-3-methyl-1-(2-methyl-imidazol-1-yl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
MFCD03688256
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-butyl-3-methyl-1-(2-methyl-1H-imidazol-1-yl)- [ACD/Index Name]
2-BU-3-ME-1-(2-METHYL-1H-IMIDAZOL-1-YL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-butyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
612523-63-4 [RN]

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

EU-0079754 [DBID]
MLS000556834 [DBID]
SMR000147951 [DBID]
UNM000000657901 [DBID]
ZINC04115359 [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: 4.80
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1003.60
    ACD/KOC (pH 5.5): 4843.45
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1044.22
    ACD/KOC (pH 7.4): 5039.49
    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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-012  (Modified Grain method)
    Subcooled liquid VP: 7.22E-010 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):  0.006618
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1635
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0621
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9471
 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):  9.63E-008 Pa (7.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  9.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0853 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 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    :  5.093E+004
      Log Koc:  4.707 

 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 = 3.480 (BCF = 3020)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.382E+012  hours   (2.659E+011 days)
    Half-Life from Model Lake : 6.963E+013  hours   (2.901E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       1.72e-006       2.52         1000       
   Water     5.83            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  32.5            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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