ChemSpider 2D Image | CHEMBRDG-BB 5561748 | C16H13NO4

CHEMBRDG-BB 5561748

  • Molecular FormulaC16H13NO4
  • Average mass283.279 Da
  • Monoisotopic mass283.084473 Da
  • ChemSpider ID1548270

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

1,2,5,6,7,8-Hexahydro-2,5-dioxo-1-phenyl-3-quinolinecarboxylic acid
125885-51-0 [RN]
2,5-Dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
2,5-Dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1,2,5,6,7,8-hexahydro-2,5-dioxo-1-phenyl- [ACD/Index Name]
Acide 2,5-dioxo-1-phényl-1,2,5,6,7,8-hexahydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
CHEMBRDG-BB 5561748
2,5-Dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid
2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05515884 [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: 499.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 256.0±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 73.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): -2.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 197.7±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-010  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  2717
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2118.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.421E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0304
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8831  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0127  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.1885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6294
 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):  5.63E-006 Pa (4.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  430 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2801 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.98
      Log Koc:  1.278 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.297E+012  hours   (3.874E+011 days)
    Half-Life from Model Lake : 1.014E+014  hours   (4.226E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.2e-008        2.94         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

    Click to predict properties on the Chemicalize site


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