Try beta.chemspider
Methyl 2-{[3-(3,4-dimethoxyphenyl)acryloyl]amino}-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CC(C)(C)C1CCc2c(sc(c2C(=O)OC)NC(=O)C=Cc3ccc(c(c3)OC)OC)C1
InChI=1S/C25H31NO5S/c1-25(2,3)16-9-10-17-20(14-16)32-23(22(17)24(28)31-6)26-21(27)12-8-15-7-11-18(29-4)19(13-15)30-5/h7-8,11-13,16H,9-10,14H2,1-6H3,(H,26,27)
SQZJTYNZINJXFL-UHFFFAOYSA-N
CSID:2756225, http://www.chemspider.com/Chemical-Structure.2756225.html (accessed 04:13, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.01 (Adapted Stein & Brown method) Melting Pt (deg C): 253.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-013 (Modified Grain method) Subcooled liquid VP: 1.61E-010 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): 0.02123 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -10.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9939 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9456 (months ) Biowin4 (Primary Survey Model) : 3.6227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3904 Biowin6 (MITI Non-Linear Model): 0.0394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7695 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): 2.15E-008 Pa (1.61E-010 mm Hg) Log Koa (Koawin est ): 16.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 140 Octanol/air (Koa) model: 3.38E+003 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 = 167.2624 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.9224 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 8.618750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 9.668750 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.191 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.845 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 9.607E+004 Log Koc: 4.983 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.626 (BCF = 4231) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 7.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.692E+009 hours (7.052E+007 days) Half-Life from Model Lake : 1.846E+010 hours (7.693E+008 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.00873 1.04 1000 Water 4.21 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 3.61e+003 hr
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