Try beta.chemspider
Ethyl 2-({2-[(2,4,5-trimethoxybenzoyl)oxy]propanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)C(C)OC(=O)c3cc(c(cc3OC)OC)OC)CCCC2
InChI=1S/C24H29NO8S/c1-6-32-24(28)20-14-9-7-8-10-19(14)34-22(20)25-21(26)13(2)33-23(27)15-11-17(30-4)18(31-5)12-16(15)29-3/h11-13H,6-10H2,1-5H3,(H,25,26)
BTTURYKRBKIWEJ-UHFFFAOYSA-N
CSID:4184879, http://www.chemspider.com/Chemical-Structure.4184879.html (accessed 05:22, Jul 6, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.18 (Adapted Stein & Brown method) Melting Pt (deg C): 262.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-013 (Modified Grain method) Subcooled liquid VP: 5.09E-011 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): 0.05852 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.426E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -14.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5771 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0150 (months ) Biowin4 (Primary Survey Model) : 3.8962 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5948 Biowin6 (MITI Non-Linear Model): 0.2635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0662 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): 6.79E-009 Pa (5.09E-011 mm Hg) Log Koa (Koawin est ): 19.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 442 Octanol/air (Koa) model: 1.71E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.1326 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6569 Log Koc: 3.817 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.097E-002 L/mol-sec Kb Half-Life at pH 8: 88.185 days Kb Half-Life at pH 7: 2.414 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.034 (BCF = 1082) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 2.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.213E+013 hours (2.172E+012 days) Half-Life from Model Lake : 5.687E+014 hours (2.37E+013 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 3.2e-006 1.21 1000 Water 6.7 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.34e+003 hr
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