Try beta.chemspider
Ethyl 4-[(5-{[(2,6-difluorobenzoyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]-3-oxobutanoate
O=C(CSc1nnc(o1)CNC(=O)c2c(F)cccc2F)CC(=O)OCC
InChI=1S/C16H15F2N3O5S/c1-2-25-13(23)6-9(22)8-27-16-21-20-12(26-16)7-19-15(24)14-10(17)4-3-5-11(14)18/h3-5H,2,6-8H2,1H3,(H,19,24)
OVDQNNWSHWGNAO-UHFFFAOYSA-N
CSID:5820899, http://www.chemspider.com/Chemical-Structure.5820899.html (accessed 08:58, Apr 29, 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) = 0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.54 (Adapted Stein & Brown method) Melting Pt (deg C): 237.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-012 (Modified Grain method) Subcooled liquid VP: 1.18E-009 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): 88.54 log Kow used: 0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8490.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.549E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.27 (KowWin est) Log Kaw used: -18.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6714 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5663 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2645 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2471 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): 1.57E-007 Pa (1.18E-009 mm Hg) Log Koa (Koawin est ): 18.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.1 Octanol/air (Koa) model: 6.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4611 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.471 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 : 433.8 Log Koc: 2.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec Kb Half-Life at pH 8: 14.890 days Kb Half-Life at pH 7: 148.896 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.27 (estimated) Volatilization from Water: Henry LC: 1.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.648E+016 hours (2.77E+015 days) Half-Life from Model Lake : 7.252E+017 hours (3.022E+016 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 1.85e-010 10.9 1000 Water 52.5 4.32e+003 1000 Soil 47.4 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight