ChemSpider 2D Image | L-gamma-Glutamyl-S-[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]-L-cysteinylglycine | C18H30N8O6S

L-γ-Glutamyl-S-[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]-L-cysteinylglycine

  • Molecular FormulaC18H30N8O6S
  • Average mass486.546 Da
  • Monoisotopic mass486.200897 Da
  • ChemSpider ID4450024
  • 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-[4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-[4-(éthylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]-L-cystéinylglycine [French] [ACD/IUPAC Name]
(S)-2-amino-5-(((R)-1-((carboxymethyl)amino)-3-((4-(ethylimino)-6-(isopropylimino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)thio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid
24429-05-8 [RN]
AHI
Atrazine Glutathione Adduct
ATRAZINE GLUTATHIONE CONJUGATE
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.609
    Molar Refractivity: 119.3±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 8
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 2
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -2.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 247 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 80.2±5.0 dyne/cm
    Molar Volume: 344.6±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) =  -2.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  830.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9E-021  (Modified Grain method)
        Subcooled liquid VP: 4.61E-017 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):  102.6
           log Kow used: -2.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47157 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Triazines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.28E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.616E-023 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.87  (KowWin est)
      Log Kaw used:  -26.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.411
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7775
       Biowin2 (Non-Linear Model)     :   0.0035
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2534  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0968  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1887
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9890
     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):  6.15E-015 Pa (4.61E-017 mm Hg)
      Log Koa (Koawin est  ): 23.411
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.88E+008 
           Octanol/air (Koa) model:  6.32E+010 
       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 = 121.1250 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.060 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    :  2221
          Log Koc:  3.347 
    
     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: -2.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.009E+025  hours   (4.204E+023 days)
        Half-Life from Model Lake : 1.101E+026  hours   (4.586E+024 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       1.1e-010        2.12         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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