Try beta.chemspider
Methyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
COc1cc2c(cc1OC)[nH]c(c2C=O)C(=O)OC
InChI=1S/C13H13NO5/c1-17-10-4-7-8(6-15)12(13(16)19-3)14-9(7)5-11(10)18-2/h4-6,14H,1-3H3
AJSNVHJAMCDCIR-UHFFFAOYSA-N
CSID:793219, http://www.chemspider.com/Chemical-Structure.793219.html (accessed 16:08, May 11, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.99 (Adapted Stein & Brown method) Melting Pt (deg C): 154.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) Subcooled liquid VP: 5.62E-006 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): 1700 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1179.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.481E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -11.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3448 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6637 (weeks-months) Biowin4 (Primary Survey Model) : 4.0478 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0922 Biowin6 (MITI Non-Linear Model): 0.9552 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0570 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): 0.000749 Pa (5.62E-006 mm Hg) Log Koa (Koawin est ): 12.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.004 Octanol/air (Koa) model: 2.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.126 Mackay model : 0.243 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.8103 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.718 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.68 Log Koc: 1.696 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.264 (BCF = 1.837) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 4.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.908E+010 hours (7.948E+008 days) Half-Life from Model Lake : 2.081E+011 hours (8.671E+009 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 7.2e-007 1.44 1000 Water 37.3 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.11e+003 hr
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