ChemSpider 2D Image | [2-(3,4-Dihydroxyphenyl)ethyl](dimethyl)sulfonium | C10H15O2S

[2-(3,4-Dihydroxyphenyl)ethyl](dimethyl)sulfonium

  • Molecular FormulaC10H15O2S
  • Average mass199.289 Da
  • Monoisotopic mass199.078720 Da
  • ChemSpider ID117700

  • Charge - Charge

More details:

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

[2-(3,4-Dihydroxyphenyl)ethyl](dimethyl)sulfonium [ACD/IUPAC Name]
[2-(3,4-Dihydroxyphenyl)ethyl](dimethyl)sulfonium [German] [ACD/IUPAC Name]
[2-(3,4-Dihydroxyphényl)éthyl](diméthyl)sulfonium [French] [ACD/IUPAC Name]
Sulfonium, [2-(3,4-dihydroxyphenyl)ethyl]dimethyl- [ACD/Index Name]
(2-(3,4-dihydroxyphenyl)ethyl)dimethylsulfonium
80263-71-4 [RN]
Dhpe-dms
Sulfonium, (2-(3,4-dihydroxyphenyl)ethyl)dimethyl-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 2.92E-005 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):  366.5
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6769.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9385
   Biowin2 (Non-Linear Model)     :   0.9282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7944  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.1714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4563
 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):  0.00389 Pa (2.92E-005 mm Hg)
  Log Koa (Koawin est  ): 14.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000771 
       Octanol/air (Koa) model:  79.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0271 
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8608 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7292
      Log Koc:  3.863 

 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 = 1.694 (BCF = 49.46)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.507E+009  hours   (3.545E+008 days)
    Half-Life from Model Lake : 9.281E+010  hours   (3.867E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.76e-006       4.29         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.343           3.24e+003    0          
     Persistence Time: 777 hr

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