Try beta.chemspider
- 2 of 2 defined stereocentres
L-gamma-Glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-cysteinylglycine
CC1=C(C(=O)c2ccccc2C1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
BWKXZXMVXPXYDF-KBPBESRZSA-N
CSID:20100894, http://www.chemspider.com/Chemical-Structure.20100894.html (accessed 20:26, Apr 26, 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) = -3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 849.66 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-021 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 429.2 log Kow used: -3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.026E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.53 (KowWin est) Log Kaw used: -28.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2534 Biowin2 (Non-Linear Model) : 0.9569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7442 (weeks-months) Biowin4 (Primary Survey Model) : 4.3397 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3056 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2216 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-015 Pa (1.41E-017 mm Hg) Log Koa (Koawin est ): 24.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+009 Octanol/air (Koa) model: 8.65E+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 = 109.7079 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 213 Log Koc: 2.328 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: -3.53 (estimated) Volatilization from Water: Henry LC: 2.05E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.241E+026 hours (2.6E+025 days) Half-Life from Model Lake : 6.808E+027 hours (2.837E+026 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 5.77e-012 1.99 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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