ChemSpider 2D Image | S-methyl-L-methionine | C6H14NO2S

S-methyl-L-methionine

  • Molecular FormulaC6H14NO2S
  • Average mass164.245 Da
  • Monoisotopic mass164.073975 Da
  • ChemSpider ID128519

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

S-methyl-L-methionine
[(3S)-3-Amino-3-carboxypropyl](dimethyl)sulfonium [ACD/IUPAC Name]
[(3S)-3-Amino-3-carboxypropyl](dimethyl)sulfonium [German] [ACD/IUPAC Name]
[(3S)-3-Amino-3-carboxypropyl](diméthyl)sulfonium [French] [ACD/IUPAC Name]
4727-40-6 [RN]
S-Methylmethionine [Wiki]
Sulfonium, [(3S)-3-amino-3-carboxypropyl]dimethyl- [ACD/Index Name]
(2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate
[(3S)-3-Amino-3-carboxypropyl](dimethyl)sulfanium
[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium
More...

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

C03172 [DBID]
CHEBI:17728 [DBID]
ZINC04096040 [DBID]
  • Miscellaneous

    • Chemical Class:

      A sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:58252
      A sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. ChEBI CHEBI:17728

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: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#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: 63 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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  9744
       log Kow used: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.962E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.9180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4839
   Biowin6 (MITI Non-Linear Model):   0.3551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9271
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  9.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.00731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9976 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.46
      Log Koc:  1.160 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+008  hours   (1.388E+007 days)
    Half-Life from Model Lake : 3.633E+009  hours   (1.514E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.53e-005       6.26         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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