ChemSpider 2D Image | Ovothiol C | C9H15N3O2S

Ovothiol C

  • Molecular FormulaC9H15N3O2S
  • Average mass229.299 Da
  • Monoisotopic mass229.088501 Da
  • ChemSpider ID114319

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

105496-34-2 [RN]
5-Mercapto-N,N,3-trimethyl-L-histidine
L-Histidine, 5-mercapto-N,N,3-trimethyl- [ACD/Index Name]
N,N,3-Trimethyl-5-sulfanyl-L-histidin [German] [ACD/IUPAC Name]
N,N,3-Trimethyl-5-sulfanyl-L-histidine [ACD/IUPAC Name]
N,N,3-Triméthyl-5-sulfanyl-L-histidine [French] [ACD/IUPAC Name]
Ovothiol C
(2S)-2-(DIMETHYLAMINO)-3-(3-METHYL-5-SULFANYLIMIDAZOL-4-YL)PROPANOIC ACID
(2S)-2-(dimethylazaniumyl)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate
1-Methyl-α(N), α(N)-dimethyl-4-thiohistidine
More...
  • Miscellaneous

    • Chemical Class:

      A <stereo>L</stereo>-histidine derivative that is <element>N</element>,<element>N</element>-dimethyl-<stereo>L</stereo>-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. ChEBI CHEBI:82725, CHEBI:83415
      A L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. ChEBI CHEBI:83415
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion formed from ovothiol C by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:82725, CHEBI:83415
      An L-alpha-amino acid zwitterion formed from ovothiol C by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:82725

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 227.7±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -1.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 175.9±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  3368
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6233.3 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 :   8.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -10.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5605
   Biowin2 (Non-Linear Model)     :   0.2227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0294
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6738
 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):  0.000117 Pa (8.78E-007 mm Hg)
  Log Koa (Koawin est  ): 9.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.00036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6408 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.58
      Log Koc:  1.220 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+009  hours   (4.413E+007 days)
    Half-Life from Model Lake : 1.156E+010  hours   (4.815E+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       3.4e-005        2.32         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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