ChemSpider 2D Image | 2-(3-Methoxyphenyl)-1H-naphtho[2,3-g]indazole-3,6,11(2H)-trione | C22H14N2O4

2-(3-Methoxyphenyl)-1H-naphtho[2,3-g]indazole-3,6,11(2H)-trione

  • Molecular FormulaC22H14N2O4
  • Average mass370.358 Da
  • Monoisotopic mass370.095367 Da
  • ChemSpider ID2123736

More details:

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

1H-Naphth[2,3-g]indazole-3,6,11(2H)-trione, 2-(3-methoxyphenyl)- [ACD/Index Name]
2-(3-Methoxy-phenyl)-1,2-dihydro-naphtho[2,3-g]indazole-3,6,11-trione
2-(3-Methoxyphenyl)-1H-naphtho[2,3-g]indazol-3,6,11(2H)-trion [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-1H-naphtho[2,3-g]indazole-3,6,11(2H)-trione [ACD/IUPAC Name]
2-(3-Méthoxyphényl)-1H-naphto[2,3-g]indazole-3,6,11(2H)-trione [French] [ACD/IUPAC Name]
2-(3-methoxyphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
89972-30-5 [RN]

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

BAS 01122039 [DBID]
ZINC04427542 [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: 618.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.6±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.67
    ACD/KOC (pH 5.5): 2317.44
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.67
    ACD/KOC (pH 7.4): 2317.44
    Polar Surface Area: 76 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 259.9±3.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.04057
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -15.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.2874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8036
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 20.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  6.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4573 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 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    :  546.2
      Log Koc:  2.737 

 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 = 2.022 (BCF = 105.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+014  hours   (1.129E+013 days)
    Half-Life from Model Lake : 2.955E+015  hours   (1.231E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       3.23e-007       1.67         1000       
   Water     9.63            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.7             8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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