ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide | C18H18N2O5S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide

  • Molecular FormulaC18H18N2O5S
  • Average mass374.411 Da
  • Monoisotopic mass374.093628 Da
  • ChemSpider ID1061491

More details:

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

Benzenesulfonamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-1-pyrrolidinyl)- [ACD/Index Name]
Benzenesulfonamide, N-(2,3-dihydrobenzo[1,4]dioxin-6-yl)-4-(2-oxopyrrolidin-1-yl)-
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-1-pyrrolidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-1-pyrrolidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
1-{4-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylamino)sulfonyl]phenyl}pyrrolidin-2-one
632294-02-1 [RN]
MFCD03768560
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

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

A3137/0132667 [DBID]
MLS000051906 [DBID]
MLS000119154 [DBID]
SMR000081054 [DBID]
ZINC01076444 [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: 634.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.3±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.79
ACD/KOC (pH 5.5): 294.79
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.27
ACD/KOC (pH 7.4): 287.05
Polar Surface Area: 93 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 258.5±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  137.2
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -11.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0847
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4487
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.7814 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.36
      Log Koc:  1.802 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+010  hours   (6.972E+008 days)
    Half-Life from Model Lake : 1.826E+011  hours   (7.606E+009 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       0.00117         0.891        1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 977 hr

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