Try beta.chemspider
Methyl 5,6-dimethoxy-3-[(3,4,5-trimethoxyphenyl)sulfanyl]-1H-indole-2-carboxylate
COC1=CC(=CC(=C1OC)OC)SC2=C(NC3=CC(=C(C=C32)OC)OC)C(=O)OC
InChI=1S/C21H23NO7S/c1-24-14-9-12-13(10-15(14)25-2)22-18(21(23)29-6)20(12)30-11-7-16(26-3)19(28-5)17(8-11)27-4/h7-10,22H,1-6H3
IRGPDBWEENZUJV-UHFFFAOYSA-N
CSID:9771989, http://www.chemspider.com/Chemical-Structure.9771989.html (accessed 18:18, Apr 25, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.34 (Adapted Stein & Brown method) Melting Pt (deg C): 237.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 2.642 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -15.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3749 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0908 (months ) Biowin4 (Primary Survey Model) : 3.8369 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7778 Biowin6 (MITI Non-Linear Model): 0.4178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0389 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 18.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 5.45E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 404.3656 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.045 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.484E+005 Log Koc: 5.739 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 = 1.874 (BCF = 74.9) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.058E+013 hours (2.108E+012 days) Half-Life from Model Lake : 5.518E+014 hours (2.299E+013 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 1.47e-007 0.635 1000 Water 9.54 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.549 1.3e+004 0 Persistence Time: 2.79e+003 hr
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