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- 3 of 3 defined stereocentres
[(1R)-3-Methyl-1-({N-[(5-phenyl-3-pyridinyl)carbonyl]-L-threonyl}amino)butyl]boronic acid
O=C(N[C@H](B(O)O)CC(C)C)[C@@H](NC(=O)c2cncc(c1ccccc1)c2)[C@H](O)C
InChI=1S/C21H28BN3O5/c1-13(2)9-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-10-16(11-23-12-17)15-7-5-4-6-8-15/h4-8,10-14,18-19,26,29-30H,9H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
KMUGLTVKPBRDBZ-CCKFTAQKSA-N
CSID:9713637, http://www.chemspider.com/Chemical-Structure.9713637.html (accessed 13:42, Jun 17, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.26 (Adapted Stein & Brown method) Melting Pt (deg C): 323.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-023 (Modified Grain method) Subcooled liquid VP: 1.55E-019 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): 42.19 log Kow used: 2.08 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.571E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1033 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1453 (months ) Biowin4 (Primary Survey Model) : 3.7779 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2228 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9472 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): 2.07E-017 Pa (1.55E-019 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+011 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8731 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.891 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 : 2.435E+004 Log Koc: 4.387 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 = 0.253 (BCF = 1.792) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 8.57E-025 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.389E+021 hours (5.786E+019 days) Half-Life from Model Lake : 1.515E+022 hours (6.312E+020 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 8.96e-005 3.78 1000 Water 21.5 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.97e+003 hr
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