Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-1-[(5-Methyl-1,2-oxazol-3-yl)amino]-1-oxo-2-butanyl (2S)-(benzoylamino)(phenyl)acetate
CC[C@H](C(=O)Nc1cc(on1)C)OC(=O)[C@H](c2ccccc2)NC(=O)c3ccccc3
InChI=1S/C23H23N3O5/c1-3-18(22(28)24-19-14-15(2)31-26-19)30-23(29)20(16-10-6-4-7-11-16)25-21(27)17-12-8-5-9-13-17/h4-14,18,20H,3H2,1-2H3,(H,25,27)(H,24,26,28)/t18-,20+/m1/s1
BSWHFFXLKFKORZ-QUCCMNQESA-N
CSID:1621352, http://www.chemspider.com/Chemical-Structure.1621352.html (accessed 17:59, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.57 (Adapted Stein & Brown method) Melting Pt (deg C): 276.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-014 (Modified Grain method) Subcooled liquid VP: 7.62E-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): 8.732 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.209 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.066E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -13.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4522 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2688 (weeks-months) Biowin4 (Primary Survey Model) : 3.8207 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1766 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2993 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): 1.02E-009 Pa (7.62E-012 mm Hg) Log Koa (Koawin est ): 16.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+003 Octanol/air (Koa) model: 1.1E+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 = 172.4584 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.744 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 : 2.311E+004 Log Koc: 4.364 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.286E-003 L/mol-sec Kb Half-Life at pH 8: 9.609 years Kb Half-Life at pH 7: 96.093 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.474 (BCF = 29.8) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 3.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.348E+012 hours (1.395E+011 days) Half-Life from Model Lake : 3.652E+013 hours (1.522E+012 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000637 1.49 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight