ChemSpider 2D Image | N-(4-Methoxyphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide | C15H14N2O5S

N-(4-Methoxyphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

  • Molecular FormulaC15H14N2O5S
  • Average mass334.347 Da
  • Monoisotopic mass334.062347 Da
  • ChemSpider ID636508

More details:

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

6-Benzoxazolesulfonamide, 2,3-dihydro-N-(4-methoxyphenyl)-3-methyl-2-oxo- [ACD/Index Name]
N-(4-Methoxyphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-sulfonamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-3-méthyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide [French] [ACD/IUPAC Name]
1,3-Benzoxazole-6-sulfonamide, 2,3-dihydro-N-(4-methoxyphenyl)-3-methyl-2-oxo-
385381-87-3 [RN]
6-{[(4-methoxyphenyl)amino]sulfonyl}-3-methyl-3-hydrobenzoxazol-2-one
N-(4-methoxyphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

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

A2611/0111005 [DBID]
ZINC00139755 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 523.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.38
ACD/KOC (pH 5.5): 332.18
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.79
ACD/KOC (pH 7.4): 323.82
Polar Surface Area: 93 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 230.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  259.8
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  822.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7998
   Biowin2 (Non-Linear Model)     :   0.8203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2527
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 11.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4091 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.6
      Log Koc:  2.610 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.866E+008  hours   (2.028E+007 days)
    Half-Life from Model Lake : 5.309E+009  hours   (2.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00141         1.09         1000       
   Water     28.7            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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