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- 3 of 3 defined stereocentres
N-{[(3S)-1,1-Dioxido-1,2-thiazolidin-3-yl]carbonyl}-L-histidyl-L-prolinamide
O=C(N[C@H](C(=O)N1[C@H](C(=O)N)CCC1)Cc2cncn2)[C@H]3NS(=O)(=O)CC3
InChI=1S/C15H22N6O5S/c16-13(22)12-2-1-4-21(12)15(24)11(6-9-7-17-8-18-9)19-14(23)10-3-5-27(25,26)20-10/h7-8,10-12,20H,1-6H2,(H2,16,22)(H,17,18)(H,19,23)/t10-,11-,12-/m0/s1
KHYAEKLDBISDOV-SRVKXCTJSA-N
CSID:9102685, http://www.chemspider.com/Chemical-Structure.9102685.html (accessed 07:38, Apr 23, 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) = -3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.41 (Adapted Stein & Brown method) Melting Pt (deg C): 336.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-019 (Modified Grain method) Subcooled liquid VP: 2.87E-015 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): 1.371e+005 log Kow used: -3.46 (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: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.182E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.46 (KowWin est) Log Kaw used: -20.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2430 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0812 (months ) Biowin4 (Primary Survey Model) : 3.8206 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8672 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): 3.83E-013 Pa (2.87E-015 mm Hg) Log Koa (Koawin est ): 17.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84E+006 Octanol/air (Koa) model: 2.83E+004 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 = 153.6714 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.835 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 : 2672 Log Koc: 3.427 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: -3.46 (estimated) Volatilization from Water: Henry LC: 7.36E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.588E+019 hours (6.616E+017 days) Half-Life from Model Lake : 1.732E+020 hours (7.218E+018 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 7.69e-007 1.67 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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