- 3 of 3 defined stereocentres
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanyl-N-{(1R)-5-amino-1-[hydroxy(methoxy)boryl]pentyl}-L-valinamide
B([C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OC
InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/t13-,14-,15-/m0/s1
OTTITSSTTJGNLR-KKUMJFAQSA-N
CSID:4450122, http://www.chemspider.com/Chemical-Structure.4450122.html (accessed 01:06, Apr 20, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.80 (Adapted Stein & Brown method) Melting Pt (deg C): 267.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-017 (Modified Grain method) Subcooled liquid VP: 4.02E-014 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): 64.34 log Kow used: 0.21 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.683E-019 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) : 1.0124 Biowin2 (Non-Linear Model) : 0.9356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9053 (months ) Biowin4 (Primary Survey Model) : 3.7212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2596 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5731 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): 5.36E-012 Pa (4.02E-014 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E+005 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 = 92.4508 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.388 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 : 6.697E+004 Log Koc: 4.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.21 (estimated) Volatilization from Water: Henry LC: 7.68E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.581E+015 hours (6.587E+013 days) Half-Life from Model Lake : 1.725E+016 hours (7.185E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000361 2.78 1000 Water 48.4 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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