ChemSpider 2D Image | 3H-Naphtho[1,2,3-de]quinoline-2,7-dione | C16H9NO2

3H-Naphtho[1,2,3-de]quinoline-2,7-dione

  • Molecular FormulaC16H9NO2
  • Average mass247.248 Da
  • Monoisotopic mass247.063324 Da
  • ChemSpider ID720136

More details:

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

3H-Naphtho[1,2,3-de]chinolin-2,7-dion [German] [ACD/IUPAC Name]
3H-Naphtho[1,2,3-de]quinoline-2,7-dione [ACD/Index Name] [ACD/IUPAC Name]
3H-Naphto[1,2,3-de]quinoléine-2,7-dione [French] [ACD/IUPAC Name]
2-hydroxy-3-aza-benzanthrone
2-hydroxy-7H-naphtho[1,2,3-de]quinolin-7-one
6248-10-8 [RN]
AC1LGNJZ
C16H9NO2
CTK8J6917
HMS1769C15
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00336708 [DBID]
BIM-0015613.P001 [DBID]
CBMicro_015630 [DBID]
ZINC00343050 [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: 534.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 231.0±30.3 °C
    Index of Refraction: 1.741
    Molar Refractivity: 69.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.22
    ACD/KOC (pH 5.5): 590.55
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.22
    ACD/KOC (pH 7.4): 590.53
    Polar Surface Area: 46 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 171.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  62.97
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -11.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8468
   Biowin2 (Non-Linear Model)     :   0.8502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2846
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8652
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  6.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9905 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  510.6
      Log Koc:  2.708 

 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 = -0.206 (BCF = 0.6229)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+010  hours   (7.909E+008 days)
    Half-Life from Model Lake : 2.071E+011  hours   (8.628E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.22e-006       0.903        1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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