Try beta.chemspider
Ethyl 6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate 3-oxide
CCOC(=O)c1c(n(c2c1c3c(cc2)[n+](on3)[O-])OC)C
InChI=1S/C13H13N3O5/c1-4-20-13(17)10-7(2)15(19-3)8-5-6-9-12(11(8)10)14-21-16(9)18/h5-6H,4H2,1-3H3
DTAHSBIFEDADHA-UHFFFAOYSA-N
CSID:643589, http://www.chemspider.com/Chemical-Structure.643589.html (accessed 14:59, Jun 16, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.72 (Adapted Stein & Brown method) Melting Pt (deg C): 184.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-009 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 8.812 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63875 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]: 1.458E-010 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) : 0.8373 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6186 (weeks-months) Biowin4 (Primary Survey Model) : 3.5865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2945 Biowin6 (MITI Non-Linear Model): 0.0794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3121 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): 2.05E-005 Pa (1.54E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.146 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.841 Mackay model : 0.921 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7344 E-12 cm3/molecule-sec Half-Life = 2.864 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5219 Log Koc: 3.718 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 = 1.174 (BCF = 14.94) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.46E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.867E+006 hours (2.861E+005 days) Half-Life from Model Lake : 7.491E+007 hours (3.121E+006 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 0.0098 68.7 1000 Water 16.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 1.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight