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Search term: MF = 'C_{14}H_{15}N_{3}O_{4}S'
ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide | C14H15N3O4S

N-(5-Methyl-1,2-oxazol-3-yl)-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide

  • Molecular FormulaC14H15N3O4S
  • Average mass321.352 Da
  • Monoisotopic mass321.078339 Da
  • ChemSpider ID616228

More details:

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

Benzenesulfonamide, N-(5-methyl-3-isoxazolyl)-4-(2-oxo-1-pyrrolidinyl)- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-4-(2-oxo-1-pyrrolidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-4-(2-oxo-1-pyrrolidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
1-(4-{[(5-methylisoxazol-3-yl)amino]sulfonyl}phenyl)pyrrolidin-2-one
448190-18-9 [RN]
AC1LE5L4
AGN-PC-0JV7WS
AKOS003297446
MCULE-8680253859
More...

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

A2828/0119481 [DBID]
AO-080/42479758 [DBID]
EU-0053348 [DBID]
ZINC00093378 [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: 617.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.4±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 73.47
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.69
    Polar Surface Area: 101 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 221.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-008 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):  1526
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.615E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8594
   Biowin2 (Non-Linear Model)     :   0.8473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0245
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9408
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5694 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3713
      Log Koc:  3.570 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.821E+010  hours   (1.176E+009 days)
    Half-Life from Model Lake : 3.078E+011  hours   (1.282E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.87e-005       1.24         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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