ChemSpider 2D Image | S-(Formylmethyl)glutathione | C12H19N3O7S

S-(Formylmethyl)glutathione

  • Molecular FormulaC12H19N3O7S
  • Average mass349.360 Da
  • Monoisotopic mass349.094360 Da
  • ChemSpider ID10128369

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, L-γ-glutamyl-S-(2-oxoethyl)-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-(2-oxoethyl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(2-oxoethyl)-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-(2-oxoéthyl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
S-(Formylmethyl)glutathione
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
(2S)-2-amino-5-(2R)-1-(carboxymethylamino)-1-oxo-3-(2-oxoethylsulfanyl)propan-2-ylamino-5-oxopentanoic acid

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

C14871 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 789.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 431.0±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -4.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 243.5±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) =  -6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 3.34E-013 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):  5.824e+005
       log Kow used: -6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.130E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.26  (KowWin est)
  Log Kaw used:  -24.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5854
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0947  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7656  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8788
   Biowin6 (MITI Non-Linear Model):   0.7085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1720
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.45E-011 Pa (3.34E-013 mm Hg)
  Log Koa (Koawin est  ): 17.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+004 
       Octanol/air (Koa) model:  2.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5715 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  25.43
      Log Koc:  1.405 

 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: -6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.106E+022  hours   (3.378E+021 days)
    Half-Life from Model Lake : 8.843E+023  hours   (3.685E+022 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       2.42e-012       2.11         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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