ChemSpider 2D Image | 1,4-Dimethyl-2,3-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydro-6-quinoxalinesulfonamide | C18H19N3O5S

1,4-Dimethyl-2,3-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydro-6-quinoxalinesulfonamide

  • Molecular FormulaC18H19N3O5S
  • Average mass389.426 Da
  • Monoisotopic mass389.104553 Da
  • ChemSpider ID4101531

More details:

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

1,4-Dimethyl-2,3-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydro-6-chinoxalinsulfonamid [German] [ACD/IUPAC Name]
1,4-Dimethyl-2,3-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydro-6-quinoxalinesulfonamide [ACD/IUPAC Name]
1,4-Diméthyl-2,3-dioxo-N-(2-phénoxyéthyl)-1,2,3,4-tétrahydro-6-quinoxalinesulfonamide [French] [ACD/IUPAC Name]
6-Quinoxalinesulfonamide, 1,2,3,4-tetrahydro-1,4-dimethyl-2,3-dioxo-N-(2-phenoxyethyl)- [ACD/Index Name]
1,4-dimethyl-2,3-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
1,4-dimethyl-2,3-dioxo-N-(2-phenoxyethyl)quinoxaline-6-sulfonamide
1,4-dimethyl-6-{[(2-phenoxyethyl)amino]sulfonyl}-1,4-dihydroquinoxaline-2,3-dione
697232-39-6 [RN]
MFCD05855684

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

A3621/0153535 [DBID]
BAS 14051179 [DBID]
ZINC04520567 [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: 602.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.3±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 99.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.50
    ACD/KOC (pH 5.5): 85.36
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.50
    ACD/KOC (pH 7.4): 85.23
    Polar Surface Area: 104 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 286.9±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.83E-011 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):  137.7
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4067e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.884E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -13.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2424
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.7788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1614
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7084
 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):  9.11E-009 Pa (6.83E-011 mm Hg)
  Log Koa (Koawin est  ): 13.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9148 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  450
      Log Koc:  2.653 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+012  hours   (1.107E+011 days)
    Half-Life from Model Lake : 2.898E+013  hours   (1.207E+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       0.000115        0.968        1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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