ChemSpider 2D Image | (+)-modafinil acid | C15H14O3S

(+)-modafinil acid

  • Molecular FormulaC15H14O3S
  • Average mass274.335 Da
  • Monoisotopic mass274.066376 Da
  • ChemSpider ID9797964

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-modafinil acid
(S)-(+)-Modafinic acid
[(S)-(Diphenylmethyl)sulfinyl]acetic acid [ACD/IUPAC Name]
[(S)-(Diphenylmethyl)sulfinyl]essigsäure [German] [ACD/IUPAC Name]
112111-44-1 [RN]
Acetic acid, 2-[(S)-[(1S)-diphenylmethyl]sulfinyl]- [ACD/Index Name]
Acide [(S)-(diphénylméthyl)sulfinyl]acétique [French] [ACD/IUPAC Name]
(S)-2-(benzhydrylsulfinyl)acetic acid
(S)-DIPHENYLMETHANESULFINYLACETIC ACID
(S)-Modafinil-d10 Carboxylate
More...

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

461846KJWS [DBID]
UNII:461846KJWS [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      (S)-(+)-Modafinic acid is the major metabolite of Modafinil(HY-10521A), which is a central nervous system vigilance promoting agent, which posseses neuroprotective properties.; IC50 value:; Target: neuroprotective agent; MedChem Express HY-78327A
      (S)-(+)-Modafinic acid is the major metabolite of Modafinil(HY-10521A), which is a central nervous system vigilance promoting agent, which posseses neuroprotective properties.;IC50 value:;Target: neuroprotective agent MedChem Express HY-78327A
      Others MedChem Express HY-78327A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 74 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 206.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 7.2E-007 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):  35.78
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2696.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9458
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5640
 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):  9.6E-005 Pa (7.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3678 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  714.9
      Log Koc:  2.854 

 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: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.041E+011  hours   (1.684E+010 days)
    Half-Life from Model Lake : 4.408E+012  hours   (1.837E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.09e-007       2.84         1000       
   Water     19.5            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 744 hr

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