ChemSpider 2D Image | 11-Oxo-11H-indeno[1,2-b]quinoxaline-7-carboxylic acid | C16H8N2O3

11-Oxo-11H-indeno[1,2-b]quinoxaline-7-carboxylic acid

  • Molecular FormulaC16H8N2O3
  • Average mass276.246 Da
  • Monoisotopic mass276.053497 Da
  • ChemSpider ID676087

More details:

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

11H-Indeno[1,2-b]quinoxaline-7-carboxylic acid, 11-oxo- [ACD/Index Name]
11-Oxo-11H-indeno[1,2-b]chinoxalin-7-carbonsäure [German] [ACD/IUPAC Name]
11-Oxo-11H-indeno[1,2-b]quinoxaline-7-carboxylic acid [ACD/IUPAC Name]
Acide 11-oxo-11H-indéno[1,2-b]quinoxaline-7-carboxylique [French] [ACD/IUPAC Name]
11-OXOINDENO[1,2-B]QUINOXALINE-7-CARBOXYLIC ACID
11-oxoindeno[2,3-b]quinoxaline-7-carboxylic acid

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

BAS 01228893 [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: 544.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.0±28.7 °C
Index of Refraction: 1.783
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.71
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 88.7±3.0 dyne/cm
Molar Volume: 177.9±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 3.37E-008 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):  8.589
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7997
   Biowin2 (Non-Linear Model)     :   0.7418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4425
   Biowin6 (MITI Non-Linear Model):   0.2091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0418
 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):  4.49E-006 Pa (3.37E-008 mm Hg)
  Log Koa (Koawin est  ): 16.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0468 E-12 cm3/molecule-sec
      Half-Life =     2.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.6
      Log Koc:  2.055 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+012  hours   (5.624E+010 days)
    Half-Life from Model Lake : 1.472E+013  hours   (6.135E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.21e-007       63.4         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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