ChemSpider 2D Image | Acenaphtho(1,2-b)quinoxaline, 7,12-dioxide | C18H10N2O2

Acenaphtho(1,2-b)quinoxaline, 7,12-dioxide

  • Molecular FormulaC18H10N2O2
  • Average mass286.284 Da
  • Monoisotopic mass286.074219 Da
  • ChemSpider ID215984

More details:

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

7-Oxoacenaphtho[1,2-b]chinoxalin-7-ium-12(7H)-olat [German] [ACD/IUPAC Name]
7-Oxoacenaphtho[1,2-b]quinoxalin-7-ium-12(7H)-olate [ACD/IUPAC Name]
7-Oxoacénaphto[1,2-b]quinoxalin-7-ium-12(7H)-olate [French] [ACD/IUPAC Name]
Acenaphtho(1,2-b)quinoxaline, 7,12-dioxide
Acenaphtho[1,2-b]quinoxalinium, 7,12-dihydro-12-hydroxy-7-oxo-, inner salt [ACD/Index Name]
26801-94-5 [RN]
32305-42-3 [RN]
acenaphtho(1,2-b)quinoxaline-7,12-dioxide
ACENAPHTHO[1,2-B]QUINOXALINE,7,12-DIOXIDE

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

AIDS125055 [DBID]
AIDS-125055 [DBID]
NCI60_004582 [DBID]
NCIOpen2_002422 [DBID]
NSC 60309 [DBID]
NSC60309 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-017  (Modified Grain method)
    Subcooled liquid VP: 1.17E-014 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):  10.06
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.591E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.2552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0697
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5559
 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):  1.56E-012 Pa (1.17E-014 mm Hg)
  Log Koa (Koawin est  ): 19.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+006 
       Octanol/air (Koa) model:  1.49E+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 =  61.3467 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.092 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.114E+005
      Log Koc:  5.325 

 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 = 1.148 (BCF = 14.07)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.826E+015  hours   (4.094E+014 days)
    Half-Life from Model Lake : 1.072E+017  hours   (4.466E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000127        0.866        1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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