Try beta.chemspider
1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
Cc1c(c2cc(ccc2n1CCc3ccc(c(c3)OC)OC)OC)C(=O)O
InChI=1S/C21H23NO5/c1-13-20(21(23)24)16-12-15(25-2)6-7-17(16)22(13)10-9-14-5-8-18(26-3)19(11-14)27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24)
GEYHBGKNYAKBSL-UHFFFAOYSA-N
CSID:923312, http://www.chemspider.com/Chemical-Structure.923312.html (accessed 09:55, Apr 26, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.45 (Adapted Stein & Brown method) Melting Pt (deg C): 222.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-011 (Modified Grain method) Subcooled liquid VP: 8.31E-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): 0.2767 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -12.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2536 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1466 (months ) Biowin4 (Primary Survey Model) : 3.4168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6615 Biowin6 (MITI Non-Linear Model): 0.4171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3568 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): 1.11E-006 Pa (8.31E-009 mm Hg) Log Koa (Koawin est ): 17.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71 Octanol/air (Koa) model: 5.89E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.6635 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.127E+004 Log Koc: 4.495 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 9.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.209E+011 hours (5.036E+009 days) Half-Life from Model Lake : 1.319E+012 hours (5.494E+010 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 5.77e-006 1.02 1000 Water 6.31 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17.6 1.3e+004 0 Persistence Time: 3.45e+003 hr
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