ChemSpider 2D Image | Methyl 6-[(methylsulfonyl)amino]-12-oxo-12H-quinoxalino[2,1-b]quinazoline-9-carboxylate | C18H14N4O5S

Methyl 6-[(methylsulfonyl)amino]-12-oxo-12H-quinoxalino[2,1-b]quinazoline-9-carboxylate

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID1431128

More details:

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

12H-Quinoxalino[2,1-b]quinazoline-9-carboxylic acid, 6-[(methylsulfonyl)amino]-12-oxo-, methyl ester [ACD/Index Name]
6-[(Méthylsulfonyl)amino]-12-oxo-12H-quinoxalino[2,1-b]quinazoline-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-[(methylsulfonyl)amino]-12-oxo-12H-quinoxalino[2,1-b]quinazoline-9-carboxylate [ACD/IUPAC Name]
Methyl-6-[(methylsulfonyl)amino]-12-oxo-12H-chinoxalino[2,1-b]chinazolin-9-carboxylat [German] [ACD/IUPAC Name]
378216-98-9 [RN]
6-Methanesulfonylamino-12-oxo-12H-5,7,12a-triaza-benzo[a]anthracene-9-carboxylic acid methyl ester
methyl 6-((methylsulfonyl)imino)-12-oxo-6,12-dihydro-5H-quinoxalino[2,1-b]quinazoline-9-carboxylate
methyl 6-(methanesulfonamido)-12-oxoquinoxalino[2,1-b]quinazoline-9-carboxylate

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

ZINC02206688 [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: 643.4±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.9±32.1 °C
    Index of Refraction: 1.730
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.57
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.05
    Polar Surface Area: 126 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 66.0±7.0 dyne/cm
    Molar Volume: 252.7±7.0 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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  148.3
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -14.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9422
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3871
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  82.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1888 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1782
      Log Koc:  3.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+013  hours   (6.39E+011 days)
    Half-Life from Model Lake : 1.673E+014  hours   (6.971E+012 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       1.34e-005       16.9         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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