ChemSpider 2D Image | L-gamma-Glutamyl-3-[(phenylsulfonyl)sulfanyl]-L-alanylglycine | C16H21N3O8S2

L-γ-Glutamyl-3-[(phenylsulfonyl)sulfanyl]-L-alanylglycine

  • Molecular FormulaC16H21N3O8S2
  • Average mass447.483 Da
  • Monoisotopic mass447.076996 Da
  • ChemSpider ID112547

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, L-γ-glutamyl-3-[(phenylsulfonyl)thio]-L-alanyl- [ACD/Index Name]
L-γ-Glutamyl-3-[(phenylsulfonyl)sulfanyl]-L-alanylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-3-[(phenylsulfonyl)sulfanyl]-L-alanylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-3-[(phénylsulfonyl)sulfanyl]-L-alanylglycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(1R)-2-[(BENZENESULFONYL)SULFANYL]-1-(CARBOXYMETHYLCARBAMOYL)ETHYL]CARBAMOYL}BUTANOIC ACID
97512-84-0 [RN]
S-(Phenylsulfonyl)glutathione
S-Phenylsulfonylglutathione

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -4.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 299.3±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) =  -4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  802.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-020  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  2597
       log Kow used: -4.22 (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 :   3.59E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.22  (KowWin est)
  Log Kaw used:  -23.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3821
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8775  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4323  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2355
 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):  3.73E-014 Pa (2.8E-016 mm Hg)
  Log Koa (Koawin est  ): 19.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+007 
       Octanol/air (Koa) model:  1.01E+007 
   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 = 319.0645 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.137 Min
   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    :  1474
      Log Koc:  3.168 

 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: -4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+022  hours   (1.437E+021 days)
    Half-Life from Model Lake : 3.764E+023  hours   (1.568E+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       8.55e-009       0.804        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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