ChemSpider 2D Image | Ovothiol A | C7H11N3O2S

Ovothiol A

  • Molecular FormulaC7H11N3O2S
  • Average mass201.246 Da
  • Monoisotopic mass201.057190 Da
  • ChemSpider ID115159
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

108418-13-9 [RN]
1-N-Methyl-4-mercaptohistidine
3-Methyl-5-sulfanyl-L-histidin [German] [ACD/IUPAC Name]
3-Methyl-5-sulfanyl-L-histidine [ACD/IUPAC Name]
3-Méthyl-5-sulfanyl-L-histidine [French] [ACD/IUPAC Name]
L-Histidine, 5-mercapto-3-methyl- [ACD/Index Name]
N1-methyl-4-mercaptohistidine
Ovothiol A [Wiki]
(2S)-2-AMINO-3-(3-METHYL-5-SULFANYLIMIDAZOL-4-YL)PROPANOIC ACID
(2S)-2-azaniumyl-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate
More...
  • Miscellaneous
    • Chemical Class:

      A <stereo>L</stereo>-histidine derivative that is <stereo>L</stereo>-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. ChEBI CHEBI:82723, CHEBI:83318
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion formed from ovothiol A by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:82723, CHEBI:83318

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

Density: 1.5±0.1 g/cm3
Boiling Point: 483.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.1±28.7 °C
Index of Refraction: 1.686
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 131.4±7.0 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) =  -1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 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):  1.791e+004
       log Kow used: -1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.98  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9329
   Biowin2 (Non-Linear Model)     :   0.9228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.000361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.0281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1112 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.773E+009  hours   (1.989E+008 days)
    Half-Life from Model Lake : 5.207E+010  hours   (2.17E+009 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       1.12e-005       4.07         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form