ChemSpider 2D Image | pyrido[1,2-a]benzimidazole-2-propanoic acid, 4-cyano-1,5-dihydro-3-methyl-1-oxo- | C16H13N3O3

pyrido[1,2-a]benzimidazole-2-propanoic acid, 4-cyano-1,5-dihydro-3-methyl-1-oxo-

  • Molecular FormulaC16H13N3O3
  • Average mass295.293 Da
  • Monoisotopic mass295.095703 Da
  • ChemSpider ID822250

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

pyrido[1,2-a]benzimidazole-2-propanoic acid, 4-cyano-1,5-dihydro-3-methyl-1-oxo-
3-(4-cyano-3-methyl-1-oxo-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridin-2-yl)propanoic acid
3-(4-Cyano-3-methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridin-2-yl)-propionic acid
3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-{a}]benzimidazol-2-yl)propanoic acid
3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-2-yl)propanoic acid
3-(4-cyano-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazol-2-yl)propano ic acid
3-(4-cyano-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazol-2-yl)propanoic acid
3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
3-{10-cyano-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0²,?]trideca-2,4,6,9,11-pentaen-12-yl}propanoic acid
714212-16-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07436277 [DBID]
MLS000531426 [DBID]
SMR000136404 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 508.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.5±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 77.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.95
    ACD/LogD (pH 7.4): -1.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 76.3±5.0 dyne/cm
    Molar Volume: 201.4±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-011  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  1059
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42488 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -13.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9631
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1875
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2321
 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):  5.43E-007 Pa (4.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0376 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   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    :  82.81
      Log Koc:  1.918 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.87E+012  hours   (7.792E+010 days)
    Half-Life from Model Lake :  2.04E+013  hours   (8.5E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.3e-006        5.35         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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