ChemSpider 2D Image | 2,3-Dihydro-N-methyl-2-oxo-5-benzoxazolesulfonamide | C8H8N2O4S

2,3-Dihydro-N-methyl-2-oxo-5-benzoxazolesulfonamide

  • Molecular FormulaC8H8N2O4S
  • Average mass228.225 Da
  • Monoisotopic mass228.020477 Da
  • ChemSpider ID98647

More details:

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

2,3-Dihydro-N-methyl-2-oxo-5-benzoxazolesulfonamide
269-312-4 [EINECS]
5-Benzoxazolesulfonamide, 2,3-dihydro-N-methyl-2-oxo- [ACD/Index Name]
68214-73-3 [RN]
N-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-Methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide [ACD/IUPAC Name]
N-Méthyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide [French] [ACD/IUPAC Name]
2,3-Dihydro-N-methyl-2-oxobenzoxazole-5-sulfonamide
2,3-dihydro-N-methyl-2-oxobenzoxazole-5-sulphonamide
5-(N-Methylsulphamoyl)-2-oxobenzoxazoline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 51.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 48.10
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 44.99
Polar Surface Area: 93 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 152.7±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 3.84E-006 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):  4614
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.005E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -8.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.6851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  0.000512 Pa (3.84E-006 mm Hg)
  Log Koa (Koawin est  ): 7.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  2.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.00196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9248 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.1
      Log Koc:  1.969 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+007  hours   (5.46E+005 days)
    Half-Life from Model Lake : 1.429E+008  hours   (5.956E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00119         1.3          1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 968 hr

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