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Search term: 9368976 (Found by CSID)
ChemSpider 2D Image | gamma-Glutamyl-S-allylcysteine | C11H18N2O5S

γ-Glutamyl-S-allylcysteine

  • Molecular FormulaC11H18N2O5S
  • Average mass290.336 Da
  • Monoisotopic mass290.093628 Da
  • ChemSpider ID9368976

More details:

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

Cysteine, γ-glutamyl-S-2-propen-1-yl- [ACD/Index Name]
γ-Glutamyl-S-allylcystein [German] [ACD/IUPAC Name]
γ-Glutamyl-S-allylcysteine [ACD/IUPAC Name]
γ-GLUTAMYL-S-ALLYLCYSTEINE
γ-Glutamyl-S-allylcystéine [French] [ACD/IUPAC Name]
γ-glutamyl-S-prop-2-en-1-ylcysteine
2-amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid
91216-95-4 [RN]
cysteine, γ-glutamyl-S-allyl-
L-γ-Glutamyl-(S)-Allyl-Cysteine
More...

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

1O5QGM20NB [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 325.5±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -3.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 218.8±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) =  -2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-009 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):  734.2
       log Kow used: -2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86183 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 :   1.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.46  (KowWin est)
  Log Kaw used:  -19.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1187
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2570  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4487  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4855
   Biowin6 (MITI Non-Linear Model):   0.2008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3707
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1093 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.8
      Log Koc:  2.534 

 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: -2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.481E+017  hours   (2.284E+016 days)
    Half-Life from Model Lake :  5.98E+018  hours   (2.492E+017 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       1.01e-010       2.29         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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