ChemSpider 2D Image | Trimethylsulfonium | C3H9S

Trimethylsulfonium

  • Molecular FormulaC3H9S
  • Average mass77.168 Da
  • Monoisotopic mass77.041946 Da
  • ChemSpider ID1115
  • Charge - Charge


More details:






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

676-84-6 [RN]
Sulfonium, trimethyl- [ACD/Index Name]
trimethyl sulfonium
Trimethylsulfonium [ACD/IUPAC Name]
Trimethylsulfonium [German] [ACD/IUPAC Name]
Triméthylsulfonium [French] [ACD/IUPAC Name]
3084-53-5 [RN]
Sulfonium, trimethyl-, bromide
trimethylsulfanium

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

C01008 [DBID]
CHEBI:17434 [DBID]
NCIOpen2_007959 [DBID]
UNII:8U5M0SJV65 [DBID]
UNII-8U5M0SJV65 [DBID]
  • Miscellaneous
    • Chemical Class:

      A sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inh; ibit cholin ergic responses. ChEBI CHEBI:17434

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 0 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) =  1.87
    Log Kow (Exper. database match) =  0.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -117.1 deg C
    BP  (exp database):  2.8 deg C
    VP  (exp database):  1.61E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.623e+004
       log Kow used: 0.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.9e+005 mg/L (30 deg C)
        Exper. Ref:  SCHWEIZER,AE ET AL. (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15082 mg/L
    Wat Sol (Exper. database match) =  890000.00
       Exper. Ref:  SCHWEIZER,AE ET AL. (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.04E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.123E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (exp database)
  Log Kaw used:  -2.371  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7103
   Biowin2 (Non-Linear Model)     :   0.8697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.5811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  2.15E+005 Pa (1.61E+003 mm Hg)
  Log Koa (Koawin est  ): 2.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-011 
       Octanol/air (Koa) model:  8.34E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-010 
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  6.67E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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: 0.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5.88  hours
    Half-Life from Model Lake :      138.3  hours   (5.762 days)

 Removal In Wastewater Treatment:
    Total removal:               6.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                5.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.5            629          1000       
   Water     43.5            360          1000       
   Soil      38              720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 271 hr




                    

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