ChemSpider 2D Image | 1-Amino-3-(4-pyridinyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile | C18H12N6

1-Amino-3-(4-pyridinyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

  • Molecular FormulaC18H12N6
  • Average mass312.328 Da
  • Monoisotopic mass312.112335 Da
  • ChemSpider ID3793103

More details:

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

1-Amino-3-(4-pyridinyl)-3,5-dihydropyrido[1,2-a]benzimidazol-2,4-dicarbonitril [German] [ACD/IUPAC Name]
1-Amino-3-(4-pyridinyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [ACD/IUPAC Name]
1-Amino-3-(4-pyridinyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [French] [ACD/IUPAC Name]
1-amino-3-(pyridin-4-yl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
Pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile, 1-amino-3,5-dihydro-3-(4-pyridinyl)- [ACD/Index Name]
1-Amino-3-pyridin-4-yl-3,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile
1-amino-3-pyridin-4-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
300589-95-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 589.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.1±30.1 °C
    Index of Refraction: 1.766
    Molar Refractivity: 87.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 6.92
    ACD/KOC (pH 5.5): 131.76
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.34
    ACD/KOC (pH 7.4): 158.66
    Polar Surface Area: 102 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 91.7±5.0 dyne/cm
    Molar Volume: 211.4±5.0 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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  3.727e+005
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2605
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5430
 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):  5.45E-007 Pa (4.09E-009 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8050 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.568E+004
      Log Koc:  4.879 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.959E+011  hours   (3.316E+010 days)
    Half-Life from Model Lake : 8.683E+012  hours   (3.618E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.68e-006       4.29         1000       
   Water     51.2            4.32e+003    1000       
   Soil      48.7            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

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