ChemSpider 2D Image | S-(2-Chloroacetyl)glutathione | C12H18ClN3O7S

S-(2-Chloroacetyl)glutathione

  • Molecular FormulaC12H18ClN3O7S
  • Average mass383.805 Da
  • Monoisotopic mass383.055389 Da
  • ChemSpider ID143757

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

113668-38-5 [RN]
Glycine, L-γ-glutamyl-S-(2-chloroacetyl)-L-cysteinyl- [ACD/Index Name]
Glycine, N-[S-(chloroacetyl)-N-L-γ-glutamyl-L-cysteinyl]-
L-γ-Glutamyl-S-(2-chloroacétyl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(chloracetyl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(chloroacetyl)-L-cysteinylglycine [ACD/IUPAC Name]
S-(2-Chloroacetyl)glutathione
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloroacetyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
2-Chloroacetylglutathione
Clch2COSG
More...

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

C14864 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 788.9±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: 430.9±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -4.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 254.6±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) =  -5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-017  (Modified Grain method)
    Subcooled liquid VP: 7.46E-014 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):  1.201e+005
       log Kow used: -5.71 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.704E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.71  (KowWin est)
  Log Kaw used:  -22.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1729
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4187  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3660
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0348
 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):  9.95E-012 Pa (7.46E-014 mm Hg)
  Log Koa (Koawin est  ): 17.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+005 
       Octanol/air (Koa) model:  2.86E+004 
   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 =  81.4362 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  41.19
      Log Koc:  1.615 

 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: -5.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+021  hours   (1.166E+020 days)
    Half-Life from Model Lake : 3.052E+022  hours   (1.272E+021 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       3.37e-010       3.15         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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