Try beta.chemspider
Ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
CCOC(=O)N1Cc2ccncc2C1
InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3
NXDYQBHSITTWJS-UHFFFAOYSA-N
CSID:14283847, http://www.chemspider.com/Chemical-Structure.14283847.html (accessed 16:13, Jul 4, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.61 (Adapted Stein & Brown method) Melting Pt (deg C): 84.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00107 (Modified Grain method) Subcooled liquid VP: 0.00396 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): 7.138e+004 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.791E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -9.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5810 Biowin2 (Non-Linear Model) : 0.4135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5135 (weeks-months) Biowin4 (Primary Survey Model) : 3.7453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0264 Biowin6 (MITI Non-Linear Model): 0.0756 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1226 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): 0.528 Pa (0.00396 mm Hg) Log Koa (Koawin est ): 10.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E-006 Octanol/air (Koa) model: 0.0128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000205 Mackay model : 0.000454 Octanol/air (Koa) model: 0.506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.4370 E-12 cm3/molecule-sec Half-Life = 0.613 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00033 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.5 Log Koc: 2.971 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.107E-013 L/mol-sec Kb Half-Life at pH 8: 1.984E+011 years Kb Half-Life at pH 7: 1.984E+012 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.316 (BCF = 2.07) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 9.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.275E+007 hours (3.448E+006 days) Half-Life from Model Lake : 9.027E+008 hours (3.761E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000119 14.7 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight