ChemSpider 2D Image | MFCD00463913 | C8H7NO4S

MFCD00463913

  • Molecular FormulaC8H7NO4S
  • Average mass213.210 Da
  • Monoisotopic mass213.009583 Da
  • ChemSpider ID1606063

More details:






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

2(3H)-Benzoxazolone, 3-(methylsulfonyl)- [ACD/Index Name]
3-(Methylsulfonyl)-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(Methylsulfonyl)-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-(Méthylsulfonyl)-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
MFCD00463913
3-(methylsulfonyl)-3-hydrobenzoxazol-2-one
3-(methylsulfonyl)benzo[d]oxazol-2(3H)-one
3-methanesulfonyl-2,3-dihydro-1,3-benzoxazol-2-one
3-methylsulfonyl-1,3-benzoxazol-2-one
443917-67-7 [RN]

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

ChemDiv2_003109 [DBID]
ZINC02706844 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 362.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.8±23.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 48.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.19
    ACD/KOC (pH 5.5): 61.04
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.19
    ACD/KOC (pH 7.4): 61.04
    Polar Surface Area: 72 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 133.6±5.0 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) =  1.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  379.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
        Subcooled liquid VP: 2.57E-005 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):  3161
           log Kow used: 1.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1165.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.09E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.544E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.26  (KowWin est)
      Log Kaw used:  -5.068  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.328
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6460
       Biowin2 (Non-Linear Model)     :   0.4953
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7280  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1111
       Biowin6 (MITI Non-Linear Model):   0.0419
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3748
     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):  0.00343 Pa (2.57E-005 mm Hg)
      Log Koa (Koawin est  ): 6.328
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000875 
           Octanol/air (Koa) model:  5.22E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0307 
           Mackay model           :  0.0655 
           Octanol/air (Koa) model:  4.18E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.1809 E-12 cm3/molecule-sec
          Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.607 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0481 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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 = 0.267 (BCF = 1.851)
           log Kow used: 1.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       4092  hours   (170.5 days)
        Half-Life from Model Lake : 4.476E+004  hours   (1865 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.965           25.2         1000       
       Water     42.6            900          1000       
       Soil      56.4            1.8e+003     1000       
       Sediment  0.0966          8.1e+003     0          
         Persistence Time: 751 hr
    
    
    
    
                        

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