ChemSpider 2D Image | Modafinil sulfone | C15H15NO3S

Modafinil sulfone

  • Molecular FormulaC15H15NO3S
  • Average mass289.349 Da
  • Monoisotopic mass289.077271 Da
  • ChemSpider ID4962374

More details:

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

118779-53-6 [RN]
1329496-95-8 [RN]
2-(Benzhydrylsulfonyl)acetamide
2-[(Diphenylmethyl)sulfonyl]acetamid [German] [ACD/IUPAC Name]
2-[(Diphenylmethyl)sulfonyl]acetamide [ACD/IUPAC Name]
2-[(Diphénylméthyl)sulfonyl]acétamide [French] [ACD/IUPAC Name]
2-[(Diphenylmethyl)sulfonyl]ethanimidic acid [ACD/IUPAC Name]
2-[(Diphenylmethyl)sulfonyl]ethanimidsäure [German] [ACD/IUPAC Name]
Acetamide, 2-[(diphenylmethyl)sulfonyl]- [ACD/Index Name]
Acide 2-[(diphénylméthyl)sulfonyl]éthanimidique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9199801 [DBID]
946LME1J4S [DBID]
UNII:946LME1J4S [DBID]
ZINC00024705 [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: 572.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.72
    ACD/KOC (pH 5.5): 121.28
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.72
    ACD/KOC (pH 7.4): 121.28
    Polar Surface Area: 86 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 224.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  9.373
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2457.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.468E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1907
 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):  1.13E-005 Pa (8.5E-008 mm Hg)
  Log Koa (Koawin est  ): 15.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  300 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8478 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7441
      Log Koc:  3.872 

 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 = 1.219 (BCF = 16.55)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+011  hours   (6.715E+009 days)
    Half-Life from Model Lake : 1.758E+012  hours   (7.325E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       7.71e-007       8.06         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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