ChemSpider 2D Image | 1H-Naphtho[2,3-d]imidazole-2,4,9(3H)-trione | C11H6N2O3

1H-Naphtho[2,3-d]imidazole-2,4,9(3H)-trione

  • Molecular FormulaC11H6N2O3
  • Average mass214.177 Da
  • Monoisotopic mass214.037842 Da
  • ChemSpider ID800071

More details:

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

1H-Naphth[2,3-d]imidazole-2,4,9(3H)-trione [ACD/Index Name]
1H-Naphtho[2,3-d]imidazol-2,4,9(3H)-trion [German] [ACD/IUPAC Name]
1H-Naphtho[2,3-d]imidazole-2,4,9(3H)-trione [ACD/IUPAC Name]
1H-Naphto[2,3-d]imidazole-2,4,9(3H)-trione [French] [ACD/IUPAC Name]
1,3-dihydrobenzo[f]benzimidazole-2,4,9-trione
3434-55-7 [RN]
hydrobenzo[f]benzimidazole-2,4,9-trione

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

ZINC00502343 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.720
    Molar Refractivity: 52.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.32
    ACD/KOC (pH 5.5): 97.79
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.02
    Polar Surface Area: 75 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 134.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-006 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):  6359
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -11.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.2812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.1809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3294
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6092 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.15E+010  hours   (1.313E+009 days)
    Half-Life from Model Lake : 3.437E+011  hours   (1.432E+010 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       5.39e-007       7.09         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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