- 2 of 2 defined stereocentres
L-alpha-Glutamyl-S-(chloromethyl)-L-cysteinylglycine
C(CC(=O)O)[C@@H](C(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)N
InChI=1S/C11H18ClN3O6S/c12-5-22-4-7(11(21)14-3-9(18)19)15-10(20)6(13)1-2-8(16)17/h6-7H,1-5,13H2,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t6-,7-/m0/s1
KLNCYXOZAXNSKO-BQBZGAKWSA-N
CSID:139338, http://www.chemspider.com/Chemical-Structure.139338.html (accessed 14:57, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.78 (Adapted Stein & Brown method) Melting Pt (deg C): 333.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-016 (Modified Grain method) Subcooled liquid VP: 6.16E-013 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): 4.538e+004 log Kow used: -2.59 (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 : 5.16E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.043E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.59 (KowWin est) Log Kaw used: -21.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1863 Biowin2 (Non-Linear Model) : 0.9798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8850 (weeks ) Biowin4 (Primary Survey Model) : 4.4591 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4493 Biowin6 (MITI Non-Linear Model): 0.0641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0348 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): 8.21E-011 Pa (6.16E-013 mm Hg) Log Koa (Koawin est ): 19.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+004 Octanol/air (Koa) model: 2.99E+006 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 = 98.1160 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 218.5 Log Koc: 2.340 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: -2.59 (estimated) Volatilization from Water: Henry LC: 5.16E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.14E+020 hours (8.918E+018 days) Half-Life from Model Lake : 2.335E+021 hours (9.728E+019 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 4.96e-010 2.62 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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