ChemSpider 2D Image | N-[(2S)-2-(2-Methylbenzyl)-3-sulfanylpropanoyl]-L-methionine | C16H23NO3S2

N-[(2S)-2-(2-Methylbenzyl)-3-sulfanylpropanoyl]-L-methionine

  • Molecular FormulaC16H23NO3S2
  • Average mass341.489 Da
  • Monoisotopic mass341.111938 Da
  • ChemSpider ID8016670

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Methionine, N-[(2S)-3-mercapto-2-[(2-methylphenyl)methyl]-1-oxopropyl]- [ACD/Index Name]
N-[(2S)-2-(2-Methylbenzyl)-3-sulfanylpropanoyl]-L-methionin [German] [ACD/IUPAC Name]
N-[(2S)-2-(2-Methylbenzyl)-3-sulfanylpropanoyl]-L-methionine [ACD/IUPAC Name]
N-[(2S)-2-(2-Méthylbenzyl)-3-sulfanylpropanoyl]-L-méthionine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-[(2-METHYLPHENYL)METHYL]-3-SULFANYLPROPANAMIDO]-4-(METHYLSULFANYL)BUTANOIC ACID
(2S)-2-[[(2S)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
145775-14-0 [RN]
N-(2(S)-(Mercaptomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 283.4±3.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-011  (Modified Grain method)
    Subcooled liquid VP: 5E-009 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):  16.33
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.575E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9772
   Biowin2 (Non-Linear Model)     :   0.9339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0700
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7536
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  1.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5859 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3268
      Log Koc:  3.514 

 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: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.832E+012  hours   (1.18E+011 days)
    Half-Life from Model Lake :  3.09E+013  hours   (1.287E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       7.73e-007       2.58         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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