ChemSpider 2D Image | 2-Oxo-N-phenyl-1,3-oxazolidine-3-sulfonamide | C9H10N2O4S

2-Oxo-N-phenyl-1,3-oxazolidine-3-sulfonamide

  • Molecular FormulaC9H10N2O4S
  • Average mass242.252 Da
  • Monoisotopic mass242.036133 Da
  • ChemSpider ID1217277

More details:

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

2-Oxo-N-phenyl-1,3-oxazolidin-3-sulfonamid [German] [ACD/IUPAC Name]
2-Oxo-N-phenyl-1,3-oxazolidine-3-sulfonamide [ACD/IUPAC Name]
2-Oxo-N-phényl-1,3-oxazolidine-3-sulfonamide [French] [ACD/IUPAC Name]
3-Oxazolidinesulfonamide, 2-oxo-N-phenyl- [ACD/Index Name]
2-oxo-N-phenyl-1,3-oxazolane-3-sulfonamide
2-Oxo-N-phenyl-3-oxazolidinesulfonamide
2-oxo-N-phenyloxazolidine-3-sulfonamide
2-Oxo-pyrrolidine-1-sulfonic acid phenylamide
3-Oxazolidinesulfonamide,2-oxo-N-phenyl-
87708-16-5 [RN]
More...

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

BRN 4480560 [DBID]
ZINC01387592 [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: 376.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.4±23.2 °C
Index of Refraction: 1.638
Molar Refractivity: 56.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.54
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.36
Polar Surface Area: 84 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 158.1±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  1791
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.7970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3371
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 9.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.000701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.0531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4015 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.44
      Log Koc:  1.835 

 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 = 0.349 (BCF = 2.235)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.649E+006  hours   (1.937E+005 days)
    Half-Life from Model Lake : 5.072E+007  hours   (2.113E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00298         4.72         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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