ChemSpider 2D Image | 3-Methyl-2-oxo-2,3-dihydrobenzooxazole-6-sulfonic acid p-tolylamide | C15H14N2O4S

3-Methyl-2-oxo-2,3-dihydrobenzooxazole-6-sulfonic acid p-tolylamide

  • Molecular FormulaC15H14N2O4S
  • Average mass318.348 Da
  • Monoisotopic mass318.067413 Da
  • ChemSpider ID657456

More details:

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

3-Methyl-2-oxo-2,3-dihydrobenzooxazole-6-sulfonic acid p-tolylamide
3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonic acid p-tolylamide
3-Methyl-N-(4-methylphenyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-6-sulfonamid [German] [ACD/IUPAC Name]
3-Methyl-N-(4-methylphenyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide [ACD/IUPAC Name]
3-Méthyl-N-(4-méthylphényl)-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide [French] [ACD/IUPAC Name]
6-Benzoxazolesulfonamide, 2,3-dihydro-3-methyl-N-(4-methylphenyl)-2-oxo- [ACD/Index Name]
3-methyl-6-{[(4-methylphenyl)amino]sulfonyl}-3-hydrobenzoxazol-2-one
3-methyl-N-(4-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
524052-02-6 [RN]

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

A2878/0121289 [DBID]
BAS 09106304 [DBID]
ZINC00202243 [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: 501.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.1±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.10
ACD/KOC (pH 5.5): 540.04
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.40
ACD/KOC (pH 7.4): 520.11
Polar Surface Area: 84 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 222.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  129.3
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7302
   Biowin2 (Non-Linear Model)     :   0.5187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1851
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2176
 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):  5.59E-006 Pa (4.19E-008 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.1086 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  927.5
      Log Koc:  2.967 

 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 = 0.986 (BCF = 9.679)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+007  hours   (1.059E+006 days)
    Half-Life from Model Lake : 2.773E+008  hours   (1.155E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00918         1.03         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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