ChemSpider 2D Image | 4-(2-Oxo-1-pyrrolidinyl)benzenesulfonamide | C10H12N2O3S

4-(2-Oxo-1-pyrrolidinyl)benzenesulfonamide

  • Molecular FormulaC10H12N2O3S
  • Average mass240.279 Da
  • Monoisotopic mass240.056870 Da
  • ChemSpider ID187001

More details:

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

4-(2-Oxo-1-pyrrolidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-Oxo-1-pyrrolidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-Oxo-1-pyrrolidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(2-oxo-1-pyrrolidinyl)- [ACD/Index Name]
36090-27-4 [RN]
4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide
4-(2-Oxo-pyrrolidin-1-yl)-benzenesulfonamide
4-(2-OXOPYRROLIDIN-1-YL)BENZENESULFONAMIDE
5-21-06-00368 [Beilstein]
5470-85-9 [RN]
More...

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

BAS 00138382 [DBID]
BRN 1538515 [DBID]
CBDivE_011286 [DBID]
PB 209 [DBID]
SDCCGMLS-0064719.P001 [DBID]
TimTec1_007330 [DBID]
ZINC00282269 [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: 555.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±30.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 59.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.50
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.17
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.12
    Polar Surface Area: 89 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 169.4±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):  424.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  1651
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -9.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2160
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4736
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0880 E-12 cm3/molecule-sec
      Half-Life =     1.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.61
      Log Koc:  1.989 

 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:  5.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+008  hours   (6.52E+006 days)
    Half-Life from Model Lake : 1.707E+009  hours   (7.112E+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       0.000123        28.2         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


    Advertisement