ChemSpider 2D Image | 3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one | C14H11NO4S

3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one

  • Molecular FormulaC14H11NO4S
  • Average mass289.306 Da
  • Monoisotopic mass289.040863 Da
  • ChemSpider ID686992

More details:

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

2(3H)-Benzoxazolone, 3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one
3-[(4-Methylphenyl)sulfonyl]-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-[(4-Methylphenyl)sulfonyl]-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-[(4-Méthylphényl)sulfonyl]-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
292826-49-4 [RN]
3-(Toluene-4-sulfonyl)-3H-benzooxazol-2-one
3-[(4-methylphenyl)sulfonyl]-3-hydrobenzoxazol-2-one
3-tosyl-1,3-benzoxazol-2-one
3-tosylbenzo[d]oxazol-2(3H)-one

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

ZINC00282326 [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: 453.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.0±26.8 °C
    Index of Refraction: 1.650
    Molar Refractivity: 73.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.47
    ACD/KOC (pH 5.5): 739.28
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.47
    ACD/KOC (pH 7.4): 739.28
    Polar Surface Area: 72 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 200.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-007 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):  23.87
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -5.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.3723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 8.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.000231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3444 E-12 cm3/molecule-sec
      Half-Life =     1.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.74
      Log Koc:  1.995 

 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 = 1.801 (BCF = 63.18)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+004  hours   (898.2 days)
    Half-Life from Model Lake : 2.353E+005  hours   (9805 days)

 Removal In Wastewater Treatment:
    Total removal:               8.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.33            24.8         1000       
   Water     14.7            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.59            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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