ChemSpider 2D Image | 2,3-Diphenyl-4-(phenylsulfonyl)-1,2-oxazolidine | C21H19NO3S

2,3-Diphenyl-4-(phenylsulfonyl)-1,2-oxazolidine

  • Molecular FormulaC21H19NO3S
  • Average mass365.445 Da
  • Monoisotopic mass365.108551 Da
  • ChemSpider ID2047671

More details:

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

2,3-Diphenyl-4-(phenylsulfonyl)-1,2-oxazolidin [German] [ACD/IUPAC Name]
2,3-Diphenyl-4-(phenylsulfonyl)-1,2-oxazolidine [ACD/IUPAC Name]
2,3-Diphényl-4-(phénylsulfonyl)-1,2-oxazolidine [French] [ACD/IUPAC Name]
Isoxazolidine, 2,3-diphenyl-4-(phenylsulfonyl)- [ACD/Index Name]
2,3-diphenyl-4-(phenylsulfonyl)tetrahydroisoxazole
2,3-diphenyltetrahydro-4-isoxazolyl phenyl sulfone
4-(benzenesulfonyl)-2,3-diphenyl-1,2-oxazolidine
87289-91-6 [RN]
MFCD00173318 [MDL number]

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

Bionet1_001311 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 555.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.6±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.35
    ACD/KOC (pH 5.5): 1422.54
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.35
    ACD/KOC (pH 7.4): 1422.54
    Polar Surface Area: 55 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 286.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  1.651
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.602E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2294
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 13.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4460 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+005
      Log Koc:  5.468 

 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 = 2.438 (BCF = 274.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.596E+007  hours   (2.332E+006 days)
    Half-Life from Model Lake : 6.105E+008  hours   (2.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0067          5.53         1000       
   Water     11              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.13            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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