ChemSpider 2D Image | 2-Sulfanyl-L-tryptophan | C11H12N2O2S

2-Sulfanyl-L-tryptophan

  • Molecular FormulaC11H12N2O2S
  • Average mass236.290 Da
  • Monoisotopic mass236.061951 Da
  • ChemSpider ID168152

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Sulfanyl-L-tryptophan [ACD/IUPAC Name]
2-Sulfanyl-L-tryptophan [German] [ACD/IUPAC Name]
2-Sulfanyl-L-tryptophane [French] [ACD/IUPAC Name]
L-Tryptophan, 2-mercapto- [ACD/Index Name]
(2S)-2-AMINO-3-(2-SULFANYL-1H-INDOL-3-YL)PROPANOIC ACID
2-Thiol-L-tryptophan
2-Thioltryptophan
38327-45-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 510.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.5±30.1 °C
Index of Refraction: 1.746
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 78.6±3.0 dyne/cm
Molar Volume: 162.5±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-007 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):  676.7
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9162
   Biowin2 (Non-Linear Model)     :   0.8791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1501
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5308
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3126 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.5
      Log Koc:  2.785 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.687E+011  hours   (1.953E+010 days)
    Half-Life from Model Lake : 5.114E+012  hours   (2.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.53e-007       1.07         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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