ChemSpider 2D Image | MFCD00384008 | C19H17N5

MFCD00384008

  • Molecular FormulaC19H17N5
  • Average mass315.372 Da
  • Monoisotopic mass315.148407 Da
  • ChemSpider ID649913

More details:

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

2-Ethyl-3-methyl-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
2-Ethyl-3-methyl-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
2-Éthyl-3-méthyl-1-(2-méthyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD00384008
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-ethyl-3-methyl-1-(2-methyl-1H-imidazol-1-yl)- [ACD/Index Name]
2-ET-3-ME-1-(2-METHYL-1H-IMIDAZOL-1-YL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-Ethyl-3-methyl-1-(2-methyl-imidazol-1-yl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
2-ethyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
305333-55-5 [RN]
3-ethyl-2-methyl-4-(2-methylimidazolyl)-5-hydropyridino[1,2-a]benzimidazolecarbonitrile

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

BAS 08313133 [DBID]
EU-0038374 [DBID]
UNM000000552101 [DBID]
ZINC00183181 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 316.52
    ACD/KOC (pH 5.5): 2122.02
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 328.49
    ACD/KOC (pH 7.4): 2202.27
    Polar Surface Area: 59 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 249.5±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  0.0671
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -14.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0684
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1953  (months      )
   Biowin4 (Primary Survey Model) :   3.1219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0775
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6814
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  1.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.3086 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.292 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    :  1.497E+004
      Log Koc:  4.175 

 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 = 2.724 (BCF = 529.2)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+013  hours   (4.494E+011 days)
    Half-Life from Model Lake : 1.177E+014  hours   (4.903E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       2.04e-007       2.58         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement