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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


    Advertisement