ChemSpider 2D Image | Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-(2-methylimidazol-1-yl)- | C17H13N5

Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-(2-methylimidazol-1-yl)-

  • Molecular FormulaC17H13N5
  • Average mass287.319 Da
  • Monoisotopic mass287.117096 Da
  • ChemSpider ID543387

More details:

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

3-Methyl-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1-(2-methyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-1-(2-méthyl-1H-imidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-(2-methyl-1H-imidazol-1-yl)- [ACD/Index Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-(2-methylimidazol-1-yl)-
305333-64-6 [RN]
3-METHYL-1-(2-METHYL-1H-IMIDAZOL-1-YL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
3-Methyl-1-(2-methyl-imidazol-1-yl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

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

AG-205/32416011 [DBID]
BAS 00588818 [DBID]
EU-0071656 [DBID]
ZINC00183184 [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: 1.721
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.22
ACD/KOC (pH 5.5): 831.20
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.83
ACD/KOC (pH 7.4): 856.66
Polar Surface Area: 59 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 218.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.7539
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.639E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -14.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0271
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  2.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5259 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4591
      Log Koc:  3.662 

 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 = 1.924 (BCF = 83.96)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+013  hours   (6.284E+011 days)
    Half-Life from Model Lake : 1.645E+014  hours   (6.856E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       5.69e-008       2.66         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement