ChemSpider 2D Image | L-(+)-ERGOTHIONEINE | C9H15N3O2S

L-(+)-ERGOTHIONEINE

  • Molecular FormulaC9H15N3O2S
  • Average mass229.299 Da
  • Monoisotopic mass229.088501 Da
  • ChemSpider ID4508619
  • defined stereocentres - 1 of 1 defined stereocentres


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L-(+)-ERGOTHIONEINE
(2S)-3-(2-Sulfanyl-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate
(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
(2S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoat [German] [ACD/IUPAC Name]
(2S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate [ACD/IUPAC Name]
(2S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(triméthylammonio)propanoate [French] [ACD/IUPAC Name]
(S)-a-Carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium Hydroxide Inner Salt
(S)-α-Carboxy-N,N,N-trimethyl-2-mercapto-1H-imidazole-4-ethanaminium inner salt
[1-Carboxy-2-[2-mercaptoimidazol-4(or 5)-yl]ethyl]trimethylammonium Hydroxide Inner Salt
1H-Imidazole-4-ethanaminium, α-carboxy-2-mercapto-N,N,N-trimethyl-, inner salt, (αS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5755696 [DBID]
E7521_SIGMA [DBID]
NSC 7175 [DBID]
NSC7175 [DBID]
ZINC01530224 [DBID]

    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: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -3.43
    ACD/LogD (pH 5.5): -3.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 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) =  -4.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  573.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  246.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
        Subcooled liquid VP: 3.67E-010 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):  1e+006
           log Kow used: -4.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11661 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.62E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.364E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.25  (KowWin est)
      Log Kaw used:  -18.179  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.929
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9207
       Biowin2 (Non-Linear Model)     :   0.9558
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0006  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1065  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3317
       Biowin6 (MITI Non-Linear Model):   0.1929
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4348
     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):  4.89E-008 Pa (3.67E-010 mm Hg)
      Log Koa (Koawin est  ): 13.929
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  61.3 
           Octanol/air (Koa) model:  20.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 179.3910 E-12 cm3/molecule-sec
          Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.715 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (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: -4.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.485E+016  hours   (2.285E+015 days)
        Half-Life from Model Lake : 5.983E+017  hours   (2.493E+016 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       1.53e-009       1.35         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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