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Ethyl 6-butoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
CCCCOn1c(c(c2c1ccc3c2non3)C(=O)OCC)C
InChI=1S/C16H19N3O4/c1-4-6-9-22-19-10(3)13(16(20)21-5-2)14-12(19)8-7-11-15(14)18-23-17-11/h7-8H,4-6,9H2,1-3H3
KVAQWFKBVRFFBV-UHFFFAOYSA-N
CSID:2488882, http://www.chemspider.com/Chemical-Structure.2488882.html (accessed 08:50, Jun 5, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.76 (Adapted Stein & Brown method) Melting Pt (deg C): 184.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 8.32E-007 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): 0.1349 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.510E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9337 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8616 (weeks ) Biowin4 (Primary Survey Model) : 3.8194 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3682 Biowin6 (MITI Non-Linear Model): 0.1318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0724 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): 0.000111 Pa (8.32E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.027 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.494 Mackay model : 0.684 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1095 E-12 cm3/molecule-sec Half-Life = 0.708 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.495 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.981E+004 Log Koc: 4.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.679 (BCF = 477.2) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 5.51E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.893E+004 hours (788.8 days) Half-Life from Model Lake : 2.067E+005 hours (8612 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.599 17 1000 Water 18.4 360 1000 Soil 75.5 720 1000 Sediment 5.51 3.24e+003 0 Persistence Time: 632 hr
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