ChemSpider 2D Image | 4-Oxo-2,3,4,9-tetrahydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile | C15H11N3O

4-Oxo-2,3,4,9-tetrahydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID316257

More details:

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

11-Oxo-2,3,5,11-tetrahydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-Oxo-2,3,5,11-tetrahydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-Oxo-2,3,5,11-tétrahydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1H-Cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile, 2,3,5,11-tetrahydro-11-oxo- [ACD/Index Name]
4-Oxo-2,3,4,9-tetrahydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
11-oxo-1,2,3,5,10-pentahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine-4-carbonitrile
11-oxo-1,2,3,5,10-pentahydrobenzimidazolo[1,2-a]cyclopenta[2,1-d]pyridine-4-ca rbonitrile
11-oxo-2,3,5,11-tetrahydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
122062-41-3 [RN]
CEWQDXWTGUGDPR-UHFFFAOYSA-N

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

BAS 00312782 [DBID]
NSC611522 [DBID]
ZINC00083705 [DBID]
ZINC00135250 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 435.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±28.7 °C
    Index of Refraction: 1.732
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.99
    ACD/KOC (pH 5.5): 140.01
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.99
    ACD/KOC (pH 7.4): 140.01
    Polar Surface Area: 56 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 73.4±5.0 dyne/cm
    Molar Volume: 172.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.59E-007 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):  1091
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5980 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -8.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9123
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1032
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7514
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 10.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.00343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7460 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.043 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): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1033
      Log Koc:  3.014 

 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 = 0.269 (BCF = 1.859)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+007  hours   (1.207E+006 days)
    Half-Life from Model Lake : 3.161E+008  hours   (1.317E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00162         5.38         1000       
   Water     37.2            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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