ChemSpider 2D Image | LY-83,583 | C15H10N2O2

LY-83,583

  • Molecular FormulaC15H10N2O2
  • Average mass250.252 Da
  • Monoisotopic mass250.074234 Da
  • ChemSpider ID3838

More details:

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

5,8-Quinolinedione, 6-(phenylamino)- [ACD/Index Name]
6-(Phenylamino)-5,8-quinolinedione
6-(Phenylamino)quinoline-5,8-dione
6-Anilino-5,8-chinolindion [German] [ACD/IUPAC Name]
6-Anilino-5,8-quinoléinedione [French] [ACD/IUPAC Name]
6-ANILINO-5,8-QUINOLINEDIONE [ACD/IUPAC Name]
6-Anilinoquinoline-5,8-quinone
91300-60-6 [RN]
LY-83,583
MFCD00210756 [MDL number]
More...

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

LY83583 [DBID]
A6563_SIGMA [DBID]
Bio1_000253 [DBID]
Bio1_000742 [DBID]
Bio1_001231 [DBID]
Bio2_000443 [DBID]
Bio2_000923 [DBID]
CBiol_001967 [DBID]
KBio2_000565 [DBID]
KBio2_003133 [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      A quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. ChEBI CHEBI:78677

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 446.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.1±28.7 °C
Index of Refraction: 1.715
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.65
ACD/KOC (pH 5.5): 237.72
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.65
ACD/KOC (pH 7.4): 237.72
Polar Surface Area: 59 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 178.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-008  (Modified Grain method)
    Subcooled liquid VP: 3.28E-006 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):  393.9
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10111 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.167E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -12.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0838
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2032
 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):  0.000437 Pa (3.28E-006 mm Hg)
  Log Koa (Koawin est  ): 14.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00686 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1873 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.4
      Log Koc:  2.147 

 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 = 0.062 (BCF = 1.154)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+011  hours   (6.327E+009 days)
    Half-Life from Model Lake : 1.656E+012  hours   (6.902E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       7.52e-008       5.05         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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