- 3 of 3 defined stereocentres
N~2~-[(Benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboryl)-2-methylbutyl]-L-alaninamide
B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O
InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
WMMGWXIYADLQHX-OBJOEFQTSA-N
CSID:4593612, http://www.chemspider.com/Chemical-Structure.4593612.html (accessed 02:58, Nov 29, 2023)
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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.51 (Adapted Stein & Brown method) Melting Pt (deg C): 237.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.43E-015 (Modified Grain method) Subcooled liquid VP: 1.25E-012 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): 143 log Kow used: 2.01 (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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.989E-017 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) : 1.0053 Biowin2 (Non-Linear Model) : 0.9767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3773 (weeks-months) Biowin4 (Primary Survey Model) : 3.7666 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3209 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7084 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): 1.67E-010 Pa (1.25E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+004 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 = 48.3447 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.655 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 : 3.728E+004 Log Koc: 4.571 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.850 (BCF = 7.087) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 1.99E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.397E+013 hours (2.249E+012 days) Half-Life from Model Lake : 5.888E+014 hours (2.453E+013 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.000212 5.31 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight