Try beta.chemspider
O-Methyl-N-[(3-methyl-1,2-oxazol-5-yl)acetyl]seryl-O-methyl-N-[4-methyl-1-(2-methyl-2-oxiranyl)-1-oxo-2-pentanyl]serinamide
Cc1cc(on1)CC(=O)NC(COC)C(=O)NC(COC)C(=O)NC(CC(C)C)C(=O)C2(CO2)C
InChI=1S/C23H36N4O8/c1-13(2)7-16(20(29)23(4)12-34-23)25-22(31)18(11-33-6)26-21(30)17(10-32-5)24-19(28)9-15-8-14(3)27-35-15/h8,13,16-18H,7,9-12H2,1-6H3,(H,24,28)(H,25,31)(H,26,30)
CVTZDZQOVRWPFK-UHFFFAOYSA-N
CSID:17622921, http://www.chemspider.com/Chemical-Structure.17622921.html (accessed 05:18, May 8, 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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.95 (Adapted Stein & Brown method) Melting Pt (deg C): 316.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-017 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 41.44 log Kow used: -0.06 (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: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.579E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -22.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0318 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5289 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2342 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0577 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): 5.73E-012 Pa (4.3E-014 mm Hg) Log Koa (Koawin est ): 22.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+005 Octanol/air (Koa) model: 2.09E+010 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 = 179.7386 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 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 : 225 Log Koc: 2.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.211E-006 L/mol-sec Ka Half-Life at pH 7: 3.536E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.06 (estimated) Volatilization from Water: Henry LC: 2.5E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.219E+021 hours (2.174E+020 days) Half-Life from Model Lake : 5.693E+022 hours (2.372E+021 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 1.17e-010 1.43 1000 Water 53.3 4.32e+003 1000 Soil 46.6 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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