ChemSpider 2D Image | 3-Chloro-N-[1,4-dimethyl-2,3-dioxo-7-(1-pyrrolidinyl)-1,2,3,4-tetrahydro-6-quinoxalinyl]-4-fluorobenzenesulfonamide | C20H20ClFN4O4S

3-Chloro-N-[1,4-dimethyl-2,3-dioxo-7-(1-pyrrolidinyl)-1,2,3,4-tetrahydro-6-quinoxalinyl]-4-fluorobenzenesulfonamide

  • Molecular FormulaC20H20ClFN4O4S
  • Average mass466.914 Da
  • Monoisotopic mass466.087769 Da
  • ChemSpider ID20403459

More details:






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

3-Chlor-N-[1,4-dimethyl-2,3-dioxo-7-(1-pyrrolidinyl)-1,2,3,4-tetrahydro-6-chinoxalinyl]-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
3-Chloro-N-[1,4-dimethyl-2,3-dioxo-7-(1-pyrrolidinyl)-1,2,3,4-tetrahydro-6-quinoxalinyl]-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
3-Chloro-N-[1,4-diméthyl-2,3-dioxo-7-(1-pyrrolidinyl)-1,2,3,4-tétrahydro-6-quinoxalinyl]-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3-chloro-4-fluoro-N-[1,2,3,4-tetrahydro-1,4-dimethyl-2,3-dioxo-7-(1-pyrrolidinyl)-6-quinoxalinyl]- [ACD/Index Name]
3-chloro-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoxalin-6-yl)-4-fluorobenzenesulfonamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 658.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.8±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 113.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.07
ACD/KOC (pH 5.5): 120.50
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 146.64
Polar Surface Area: 98 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 311.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-015  (Modified Grain method)
    Subcooled liquid VP: 2.82E-012 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):  8.58
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2521
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1906  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3641
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8931
 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):  3.76E-010 Pa (2.82E-012 mm Hg)
  Log Koa (Koawin est  ): 15.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+003 
       Octanol/air (Koa) model:  445 
   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 = 216.5995 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  6472
      Log Koc:  3.811 

 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 = 1.223 (BCF = 16.7)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.963E+011  hours   (1.235E+010 days)
    Half-Life from Model Lake : 3.232E+012  hours   (1.347E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00571         1.19         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 3.87e+003 hr




                    

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