Try beta.chemspider
1-[(2-Chloro-3-pyridinyl)amino]-1-oxo-2-propanyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CC(C(=O)Nc1cccnc1Cl)OC(=O)CCc2ncc(o2)c3ccccc3F
InChI=1S/C20H17ClFN3O4/c1-12(20(27)25-15-7-4-10-23-19(15)21)28-18(26)9-8-17-24-11-16(29-17)13-5-2-3-6-14(13)22/h2-7,10-12H,8-9H2,1H3,(H,25,27)
PJHWDVVQOYSIJM-UHFFFAOYSA-N
CSID:11069557, http://www.chemspider.com/Chemical-Structure.11069557.html (accessed 13:01, May 3, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.67 (Adapted Stein & Brown method) Melting Pt (deg C): 240.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-012 (Modified Grain method) Subcooled liquid VP: 7.74E-010 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): 2.984 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.577E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1594 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4593 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0613 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4258 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): 1.03E-007 Pa (7.74E-010 mm Hg) Log Koa (Koawin est ): 17.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.1 Octanol/air (Koa) model: 1.42E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.9868 E-12 cm3/molecule-sec Half-Life = 0.510 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.116 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.368E+005 Log Koc: 5.136 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.045E-002 L/mol-sec Kb Half-Life at pH 8: 132.703 days Kb Half-Life at pH 7: 3.633 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.915 (BCF = 82.24) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.129E+013 hours (4.704E+011 days) Half-Life from Model Lake : 1.232E+014 hours (5.132E+012 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 3.6e-007 12.2 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.417 3.89e+004 0 Persistence Time: 7.42e+003 hr
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