Try beta.chemspider
- 2 of 3 defined stereocentres
S-{2-[(1-Hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)amino]-2-oxoethyl}-L-cysteinyl-L-tyrosinamide
CC1(CC(C(N1O)(C)C)NC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N)N)C
InChI=1S/C22H35N5O5S/c1-21(2)10-17(22(3,4)27(21)32)26-18(29)12-33-11-15(23)20(31)25-16(19(24)30)9-13-5-7-14(28)8-6-13/h5-8,15-17,28,32H,9-12,23H2,1-4H3,(H2,24,30)(H,25,31)(H,26,29)/t15-,16-,17?/m0/s1
GFNGINHGHCFSNL-PYNWJHIZSA-N
CSID:168419, http://www.chemspider.com/Chemical-Structure.168419.html (accessed 19:03, Apr 29, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 834.57 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-025 (Modified Grain method) Subcooled liquid VP: 3.59E-021 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): 1481 log Kow used: -1.09 (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 Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.999E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -30.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1052 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5540 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0996 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4601 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): 4.79E-019 Pa (3.59E-021 mm Hg) Log Koa (Koawin est ): 29.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+012 Octanol/air (Koa) model: 3.51E+016 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 = 213.2182 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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 : 3.024E+006 Log Koc: 6.481 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: -1.09 (estimated) Volatilization from Water: Henry LC: 1.39E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.244E+028 hours (3.852E+027 days) Half-Life from Model Lake : 1.008E+030 hours (4.202E+028 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 9.88e-011 1.2 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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