ChemSpider 2D Image | 1-(4-Methoxy-phenyl)-4-methyl-1,3-dihydro-2H-1,6,10b-triaza-cyclopenta[c]fluorene-5-carbonitrile | C22H18N4O

1-(4-Methoxy-phenyl)-4-methyl-1,3-dihydro-2H-1,6,10b-triaza-cyclopenta[c]fluorene-5-carbonitrile

  • Molecular FormulaC22H18N4O
  • Average mass354.405 Da
  • Monoisotopic mass354.148071 Da
  • ChemSpider ID2622396

More details:

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

1-(4-Methoxy-phenyl)-4-methyl-1,3-dihydro-2H-1,6,10b-triaza-cyclopenta[c]fluorene-5-carbonitrile
1-(4-Methoxyphenyl)-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazol-5-carbonitril [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4-méthyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile [French] [ACD/IUPAC Name]
1H-Pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile, 2,3-dihydro-1-(4-methoxyphenyl)-4-methyl- [ACD/Index Name]
1-(4-methoxyphenyl)-4-methyl-11-hydrobenzimidazolo[1,2-e]2-pyrrolino[2,3-b]pyridine-5-carbonitrile
1-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]pyrrolo[3,2-e]pyridine-5-carbonitrile
861123-50-4 [RN]

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

ChemDiv3_007055 [DBID]
MLS000331663 [DBID]
SMR000220805 [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: 1.700
    Molar Refractivity: 105.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 393.25
    ACD/KOC (pH 5.5): 2435.37
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 433.90
    ACD/KOC (pH 7.4): 2687.13
    Polar Surface Area: 54 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 271.9±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-012  (Modified Grain method)
    Subcooled liquid VP: 5.5E-010 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):  0.001725
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.353E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9218
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8710  (months      )
   Biowin4 (Primary Survey Model) :   2.9233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0885
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5173
 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):  7.33E-008 Pa (5.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.9 
       Octanol/air (Koa) model:  2.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6928 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.649E+004
      Log Koc:  4.423 

 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 = 3.947 (BCF = 8842)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.067E+011  hours   (1.695E+010 days)
    Half-Life from Model Lake : 4.437E+012  hours   (1.849E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       1.85e-005       1.47         1000       
   Water     2.33            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.8            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

    Click to predict properties on the Chemicalize site


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