ChemSpider 2D Image | (1S,2S)-3-Methyl-1-{2-[(S)-(4-methylphenyl)sulfinyl]phenyl}-1-(methylsulfanyl)-2-butanol | C19H24O2S2

(1S,2S)-3-Methyl-1-{2-[(S)-(4-methylphenyl)sulfinyl]phenyl}-1-(methylsulfanyl)-2-butanol

  • Molecular FormulaC19H24O2S2
  • Average mass348.523 Da
  • Monoisotopic mass348.121765 Da
  • ChemSpider ID17264217

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,2S)-3-Methyl-1-{2-[(S)-(4-methylphenyl)sulfinyl]phenyl}-1-(methylsulfanyl)-2-butanol [ACD/IUPAC Name]
(1S,2S)-3-Methyl-1-{2-[(S)-(4-methylphenyl)sulfinyl]phenyl}-1-(methylsulfanyl)-2-butanol [German] [ACD/IUPAC Name]
(1S,2S)-3-Méthyl-1-{2-[(S)-(4-méthylphényl)sulfinyl]phényl}-1-(méthylsulfanyl)-2-butanol [French] [ACD/IUPAC Name]
Benzeneethanol, α-(1-methylethyl)-2-[(S)-(4-methylphenyl)sulfinyl]-β-(methylthio)-, (αS,βS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 270.0±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.17
ACD/KOC (pH 5.5): 2980.24
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.17
ACD/KOC (pH 7.4): 2980.24
Polar Surface Area: 82 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 287.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-010 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):  6.147
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7950
   Biowin2 (Non-Linear Model)     :   0.4390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1662
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7037
 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):  1.17E-007 Pa (8.8E-010 mm Hg)
  Log Koa (Koawin est  ): 16.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.6 
       Octanol/air (Koa) model:  6.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7198 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+004
      Log Koc:  4.027 

 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 = 1.366 (BCF = 23.23)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.743E+011  hours   (1.56E+010 days)
    Half-Life from Model Lake : 4.084E+012  hours   (1.701E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.7e-005        2.65         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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