ChemSpider 2D Image | L-gamma-Glutamyl-S-[2,5-dihydroxy-4-(2-methyl-2-propanyl)phenyl]-L-cysteinylglycine | C20H29N3O8S

L-γ-Glutamyl-S-[2,5-dihydroxy-4-(2-methyl-2-propanyl)phenyl]-L-cysteinylglycine

  • Molecular FormulaC20H29N3O8S
  • Average mass471.525 Da
  • Monoisotopic mass471.167542 Da
  • ChemSpider ID144147

  • 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-[4-(1,1-dimethylethyl)-2,5-dihydroxyphenyl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-[2,5-dihydroxy-4-(2-methyl-2-propanyl)phenyl]-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-[2,5-dihydroxy-4-(2-methyl-2-propanyl)phenyl]-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-[2,5-dihydroxy-4-(2-méthyl-2-propanyl)phényl]-L-cystéinylglycine [French] [ACD/IUPAC Name]
139035-70-4 [RN]
5-(S-Glutathionyl)-2-tert-butylhydroquinone
5GS-Tbhq conjugate
Glycine, N-(5-(4-(1,1-dimethylethyl)-2,5-dihydroxyphenyl)-N-L-γ-glutamyl-L-cysteinyl)-
N-(5-(4-(1,1-Dimethylethyl)-2,5-dihydroxyphenyl)-N-L-γ-glutamyl-L-cysteinyl)glycine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 848.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 466.8±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -3.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 328.9±5.0 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) =  -2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  824.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-023  (Modified Grain method)
    Subcooled liquid VP: 6.04E-020 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):  311
       log Kow used: -2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4407e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.64  (KowWin est)
  Log Kaw used:  -29.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2903
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7030  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3187  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2683
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5789
 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):  8.05E-018 Pa (6.04E-020 mm Hg)
  Log Koa (Koawin est  ): 26.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+011 
       Octanol/air (Koa) model:  1.68E+014 
   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 = 271.8811 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.325 Min
   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    :  5.041E+004
      Log Koc:  4.703 

 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: -2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+028  hours   (6.476E+026 days)
    Half-Life from Model Lake : 1.696E+029  hours   (7.065E+027 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       5.36e-011       0.944        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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