ChemSpider 2D Image | 6,8,11-Trimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione | C16H14N2O3

6,8,11-Trimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione

  • Molecular FormulaC16H14N2O3
  • Average mass282.294 Da
  • Monoisotopic mass282.100433 Da
  • ChemSpider ID147547

More details:

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

2H,4H-Oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione, 6,8,11-trimethyl- [ACD/Index Name]
6,8,11-Trimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]chinolin-4,10(11H)-dion [German] [ACD/IUPAC Name]
6,8,11-Triméthyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoléine-4,10(11H)-dione [French] [ACD/IUPAC Name]
6,8,11-Trimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione [ACD/IUPAC Name]
27259-98-9 [RN]
2H,4H-Oxazolo(5,4,3-ij)pyrido(3,2-g)quinoline-4,10(11H)-dione, 6,8,11-trimethyl-
3,6,10-trimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione
32920-66-4 [RN]
6,8,11-Trimethyl-2H,4H-oxazolo(5,4,3-IJ)pyrido(3,2-g)quinoline-4,10(11H)-dione
deoxynybomycin

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

BRN 0626835 [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: 470.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.2±28.7 °C
Index of Refraction: 1.706
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 84.65
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 84.67
Polar Surface Area: 50 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 195.4±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  631.8
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.001e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -9.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1665
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1362
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 9.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.0298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4297 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.452500 E-17 cm3/molecule-sec
      Half-Life =     0.110 Days (at 7E11 mol/cm3)
      Half-Life =      2.631 Hrs
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143
      Log Koc:  2.155 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.124E+007  hours   (2.135E+006 days)
    Half-Life from Model Lake : 5.589E+008  hours   (2.329E+007 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       0.00242         0.82         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 961 hr

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