ChemSpider 2D Image | (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene | C20H25N3O7S

(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene

  • Molecular FormulaC20H25N3O7S
  • Average mass451.493 Da
  • Monoisotopic mass451.141327 Da
  • ChemSpider ID10128339

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene
Glycine, L-γ-glutamyl-S-[(1R,2R)-1,2-dihydro-1-hydroxy-2-naphthalenyl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-[(1R,2R)-1-hydroxy-1,2-dihydro-2-naphtalényl]-L-cystéinylglycine [French] [ACD/IUPAC Name]
L-γ-Glutamyl-S-[(1R,2R)-1-hydroxy-1,2-dihydro-2-naphthalenyl]-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-[(1R,2R)-1-hydroxy-1,2-dihydro-2-naphthalinyl]-L-cysteinylglycin [German] [ACD/IUPAC Name]
(1R, 2S)-1,2-dihydronaphthalene-1,2-diol
(1R,2S)-1,2-dihydro-1,2-dihyroxynaphthalene
(1R,2S)-1,2-dihydronaphthalene-1,2-diol
(1R,2S)-naphthalene-1,2-dihydrodiol
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14791 [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: 913.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.2±3.0 kJ/mol
Flash Point: 506.5±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -3.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 80.9±5.0 dyne/cm
Molar Volume: 307.8±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) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  807.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-024  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  208.3
       log Kow used: -2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -27.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4108
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5511  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3232
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3000
 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):  3.77E-018 Pa (2.83E-020 mm Hg)
  Log Koa (Koawin est  ): 24.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+011 
       Octanol/air (Koa) model:  4.21E+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 = 183.2008 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1465
      Log Koc:  3.166 

 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: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.131E+025  hours   (3.388E+024 days)
    Half-Life from Model Lake :  8.87E+026  hours   (3.696E+025 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       3.6e-008        0.826        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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