ChemSpider 2D Image | L-gamma-Glutamyl-S-(3-bromo-2,5-dihydroxyphenyl)-L-cysteinylglycine | C16H20BrN3O8S

L-γ-Glutamyl-S-(3-bromo-2,5-dihydroxyphenyl)-L-cysteinylglycine

  • Molecular FormulaC16H20BrN3O8S
  • Average mass494.314 Da
  • Monoisotopic mass493.015442 Da
  • ChemSpider ID106781

  • 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-(3-bromo-2,5-dihydroxyphenyl)-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-(3-brom-2,5-dihydroxyphenyl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(3-bromo-2,5-dihydroxyphenyl)-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-(3-bromo-2,5-dihydroxyphényl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(1R)-2-[(3-BROMO-2,5-DIHYDROXYPHENYL)SULFANYL]-1-(CARBOXYMETHYLCARBAMOYL)ETHYL]CARBAMOYL}BUTANOIC ACID
114865-64-4 [RN]
2-Br-6-(Gsyl)HQ
2-Bromo-6-(glutathion-S-yl)hydroquinone
2-Bromo-6-(monoglutathion-S-yl)hydroquinone
Glycine, N-(5-(3-bromo-2,5-dihydroxyphenyl)-N-L-γ-glutamyl-L-cysteinyl)-
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 867.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 478.3±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 99.5±5.0 dyne/cm
Molar Volume: 277.1±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) =  -3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  820.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-023  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  1652
       log Kow used: -3.66 (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:
       Aliphatic Amines-acid
       Phenols-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.260E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.66  (KowWin est)
  Log Kaw used:  -30.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3530
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2857  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0060
 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):  1.09E-017 Pa (8.17E-020 mm Hg)
  Log Koa (Koawin est  ): 26.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+011 
       Octanol/air (Koa) model:  1.04E+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 = 187.0427 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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    :  1.144E+004
      Log Koc:  4.058 

 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: -3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+029  hours   (4.305E+027 days)
    Half-Life from Model Lake : 1.127E+030  hours   (4.696E+028 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       6.13e-012       1.37         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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