ChemSpider 2D Image | 1-Amino-3-phenyl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile | C19H13N5

1-Amino-3-phenyl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

  • Molecular FormulaC19H13N5
  • Average mass311.340 Da
  • Monoisotopic mass311.117096 Da
  • ChemSpider ID3755517

More details:

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

1-Amino-3-phenyl-3,5-dihydropyrido[1,2-a]benzimidazol-2,4-dicarbonitril [German] [ACD/IUPAC Name]
1-Amino-3-phenyl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [ACD/IUPAC Name]
1-Amino-3-phényl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile, 1-amino-3,5-dihydro-3-phenyl- [ACD/Index Name]
(3S)-1-Amino-3-phenyl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile [ACD/IUPAC Name]
1-Amino-3-phenyl-3,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile
370873-76-0 [RN]
AC1NCOHE
AGN-PC-0JXXXO
AKOS003751369
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.8±30.1 °C
    Index of Refraction: 1.758
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.82
    ACD/KOC (pH 5.5): 649.66
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.20
    ACD/KOC (pH 7.4): 653.82
    Polar Surface Area: 89 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 82.5±5.0 dyne/cm
    Molar Volume: 218.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  1829
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27869 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 :   9.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.004E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -10.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1109
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   2.8514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0614
 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):  7.51E-007 Pa (5.63E-009 mm Hg)
  Log Koa (Koawin est  ): 12.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  0.348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5531 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 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): 0.995 (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 = 0.656 (BCF = 4.524)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+009  hours   (4.326E+007 days)
    Half-Life from Model Lake : 1.133E+010  hours   (4.719E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00188         4.04         1000       
   Water     28.7            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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