ChemSpider 2D Image | gamma-Glutamyl-S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-cysteinylglycine | C16H17Cl2N3O8S

γ-Glutamyl-S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-cysteinylglycine

  • Molecular FormulaC16H17Cl2N3O8S
  • Average mass482.293 Da
  • Monoisotopic mass481.011353 Da
  • ChemSpider ID144121

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, γ-glutamyl-S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-cysteinyl- [ACD/Index Name]
γ-Glutamyl-S-(2,5-dichlor-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
γ-Glutamyl-S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-cysteinylglycine [ACD/IUPAC Name]
γ-Glutamyl-S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadién-1-yl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(1R)-1-(CARBOXYMETHYLCARBAMOYL)-2-[(2,5-DICHLORO-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL)SULFANYL]ETHYL]CARBAMOYL}BUTANOIC ACID
135608-87-6 [RN]
2,5-Dgbq
2,5-Dichloro-3-(glutathionyl-S-yl)-1,4-benzoquinone
Glycine, N-(S-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadien-1-yl)-N-L-γ-glutamyl-L-cysteinyl)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 849.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 134.0±6.0 kJ/mol
Flash Point: 467.6±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 292.5±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) =  -4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  814.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-020  (Modified Grain method)
    Subcooled liquid VP: 1.3E-016 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):  2729
       log Kow used: -4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9907e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.51  (KowWin est)
  Log Kaw used:  -28.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0283
   Biowin2 (Non-Linear Model)     :   0.3379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3873  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1315  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  1.73E-014 Pa (1.3E-016 mm Hg)
  Log Koa (Koawin est  ): 24.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+008 
       Octanol/air (Koa) model:  4.42E+011 
   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 = 100.4129 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.050050 E-17 cm3/molecule-sec
      Half-Life =    22.897 Days (at 7E11 mol/cm3)
   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    :  61.71
      Log Koc:  1.790 

 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: -4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.061E+027  hours   (1.276E+026 days)
    Half-Life from Model Lake :  3.34E+028  hours   (1.392E+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       1.28e-013       2.54         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement