ChemSpider 2D Image | 3-Benzoyl-1-methyl-1H-naphtho[2,3-g]indazole-6,11-dione | C23H14N2O3

3-Benzoyl-1-methyl-1H-naphtho[2,3-g]indazole-6,11-dione

  • Molecular FormulaC23H14N2O3
  • Average mass366.369 Da
  • Monoisotopic mass366.100433 Da
  • ChemSpider ID2566013

More details:

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

1H-Naphth[2,3-g]indazole-6,11-dione, 3-benzoyl-1-methyl- [ACD/Index Name]
3-Benzoyl-1-methyl-1H-naphtho[2,3-g]indazol-6,11-dion [German] [ACD/IUPAC Name]
3-Benzoyl-1-methyl-1H-naphtho[2,3-g]indazole-6,11-dione [ACD/IUPAC Name]
3-Benzoyl-1-méthyl-1H-naphto[2,3-g]indazole-6,11-dione [French] [ACD/IUPAC Name]
1-methyl-3-(phenylcarbonyl)-1H-naphtho[2,3-g]indazole-6,11-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.3±30.1 °C
Index of Refraction: 1.719
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 503.49
ACD/KOC (pH 5.5): 2990.13
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 503.49
ACD/KOC (pH 7.4): 2990.13
Polar Surface Area: 69 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 266.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-012  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.08342
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7217
   Biowin2 (Non-Linear Model)     :   0.1476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2507
 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):  1.03E-007 Pa (7.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  7.14E+004 
   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 =  11.2370 E-12 cm3/molecule-sec
      Half-Life =     0.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.406E+004
      Log Koc:  4.381 

 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 = 1.761 (BCF = 57.72)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.833E+011  hours   (2.847E+010 days)
    Half-Life from Model Lake : 7.455E+012  hours   (3.106E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       2.13e-005       22.8         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.85            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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