ChemSpider 2D Image | 2-[(4-Methoxybenzyl)sulfinyl]-4,6-dimethyl-3-(methylsulfonyl)pyridine | C16H19NO4S2

2-[(4-Methoxybenzyl)sulfinyl]-4,6-dimethyl-3-(methylsulfonyl)pyridine

  • Molecular FormulaC16H19NO4S2
  • Average mass353.456 Da
  • Monoisotopic mass353.075562 Da
  • ChemSpider ID1225374

More details:

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

2-[(4-Methoxybenzyl)sulfinyl]-4,6-dimethyl-3-(methylsulfonyl)pyridin [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzyl)sulfinyl]-4,6-dimethyl-3-(methylsulfonyl)pyridine [ACD/IUPAC Name]
2-[(4-Méthoxybenzyl)sulfinyl]-4,6-diméthyl-3-(méthylsulfonyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[[(4-methoxyphenyl)methyl]sulfinyl]-4,6-dimethyl-3-(methylsulfonyl)- [ACD/Index Name]
2-[(4-methoxybenzyl)sulfinyl]-4,6-dimethyl-3-pyridinyl methyl sulfone
339016-85-2 [RN]
3-methanesulfonyl-2-[(4-methoxyphenyl)methanesulfinyl]-4,6-dimethylpyridine
MFCD01315732 [MDL number]

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

Bionet1_002914 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 623.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 331.1±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.74
    ACD/KOC (pH 5.5): 355.85
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.74
    ACD/KOC (pH 7.4): 355.85
    Polar Surface Area: 101 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 66.2±5.0 dyne/cm
    Molar Volume: 259.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  6.121
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2371e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -13.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6660
   Biowin2 (Non-Linear Model)     :   0.4388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9961  (months      )
   Biowin4 (Primary Survey Model) :   3.2591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1085
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2680
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 17.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  2.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7616 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6096
      Log Koc:  3.785 

 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 = 1.991 (BCF = 97.91)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+012  hours   (6.755E+010 days)
    Half-Life from Model Lake : 1.768E+013  hours   (7.369E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.74e-007       2.68         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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