Try beta.chemspider
- 1 of 1 defined stereocentres
Ethyl ({5-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-phenylethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
CCOC(=O)CSc1nnc(o1)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
InChI=1S/C19H25N3O5S/c1-5-25-15(23)12-28-18-22-21-16(26-18)14(11-13-9-7-6-8-10-13)20-17(24)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,24)/t14-/m0/s1
DTYCZACJVNYNMG-AWEZNQCLSA-N
CSID:580555, http://www.chemspider.com/Chemical-Structure.580555.html (accessed 19:55, May 9, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.30 (Adapted Stein & Brown method) Melting Pt (deg C): 196.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-010 (Modified Grain method) Subcooled liquid VP: 5.74E-008 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): 5.31 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.148E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -14.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8061 Biowin2 (Non-Linear Model) : 0.9509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1272 (months ) Biowin4 (Primary Survey Model) : 3.4653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0561 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0597 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): 7.65E-006 Pa (5.74E-008 mm Hg) Log Koa (Koawin est ): 17.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.392 Octanol/air (Koa) model: 1.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0123 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.791E+004 Log Koc: 4.253 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.748 (BCF = 55.91) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 8.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+013 hours (5.719E+011 days) Half-Life from Model Lake : 1.497E+014 hours (6.239E+012 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 9.03e-009 7.33 1000 Water 9.99 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.386 1.3e+004 0 Persistence Time: 2.75e+003 hr
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