ChemSpider 2D Image | deoxynyboquinone | C15H12N2O4

deoxynyboquinone

  • Molecular FormulaC15H12N2O4
  • Average mass284.267 Da
  • Monoisotopic mass284.079712 Da
  • ChemSpider ID261186

More details:






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

1,4,6-Trimethylpyrido[3,2-g]chinolin-2,5,8,10(1H,9H)-tetron [German] [ACD/IUPAC Name]
1,4,6-Triméthylpyrido[3,2-g]quinoléine-2,5,8,10(1H,9H)-tétrone [French] [ACD/IUPAC Name]
1,4,6-Trimethylpyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone [ACD/IUPAC Name]
deoxynyboquinone
Pyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone, 1,4,6-trimethyl- [ACD/Index Name]
{Pyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone,} 1,4,6-trimethyl-
8-Hydroxy-1,4,6-trimethylpyrido[3,2-g]quinoline-2,5,10(1H)-trione

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

AIDS127469 [DBID]
AIDS-127469 [DBID]
NCI60_001271 [DBID]
NSC165572 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 591.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.98
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.44
Polar Surface Area: 84 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 194.2±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-009 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):  529.5
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5477e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0462
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8040  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.1065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4692
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9929 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.74
      Log Koc:  1.357 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  8.22E+010  hours   (3.425E+009 days)
    Half-Life from Model Lake : 8.967E+011  hours   (3.736E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.12e-005       1.91         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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