Try beta.chemspider
Methyl 4-(4-methoxyphenyl)-2-[(3,4,5-triethoxybenzoyl)amino]-3-thiophenecarboxylate
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2c(c(cs2)c3ccc(cc3)OC)C(=O)OC
InChI=1S/C26H29NO7S/c1-6-32-20-13-17(14-21(33-7-2)23(20)34-8-3)24(28)27-25-22(26(29)31-5)19(15-35-25)16-9-11-18(30-4)12-10-16/h9-15H,6-8H2,1-5H3,(H,27,28)
XIMVNLPFNOASNY-UHFFFAOYSA-N
CSID:12254164, http://www.chemspider.com/Chemical-Structure.12254164.html (accessed 22:28, Jun 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.25 (Adapted Stein & Brown method) Melting Pt (deg C): 287.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-015 (Modified Grain method) Subcooled liquid VP: 1.8E-012 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): 0.02692 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.323E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -15.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4217 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9487 (months ) Biowin4 (Primary Survey Model) : 3.8698 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6850 Biowin6 (MITI Non-Linear Model): 0.2597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1642 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): 2.4E-010 Pa (1.8E-012 mm Hg) Log Koa (Koawin est ): 20.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+004 Octanol/air (Koa) model: 9.66E+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 = 124.1812 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 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 : 1.178E+005 Log Koc: 5.071 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 = 3.292 (BCF = 1959) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 9.41E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.391E+014 hours (5.794E+012 days) Half-Life from Model Lake : 1.517E+015 hours (6.321E+013 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 3.55e-005 2.07 1000 Water 5.42 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 3.74e+003 hr
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