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Diethyl 5-[(2-methoxybenzoyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CCOC(=O)c1c(c(sc1NC(=O)c2ccccc2OC)C(=O)OCC)C
InChI=1S/C19H21NO6S/c1-5-25-18(22)14-11(3)15(19(23)26-6-2)27-17(14)20-16(21)12-9-7-8-10-13(12)24-4/h7-10H,5-6H2,1-4H3,(H,20,21)
FXOPIXNAZJLJHH-UHFFFAOYSA-N
CSID:895835, http://www.chemspider.com/Chemical-Structure.895835.html (accessed 13:58, May 10, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.65 (Adapted Stein & Brown method) Melting Pt (deg C): 224.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-011 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 1.963 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -12.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3063 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4274 (weeks-months) Biowin4 (Primary Survey Model) : 3.9549 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7313 Biowin6 (MITI Non-Linear Model): 0.5078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1503 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): 8.65E-007 Pa (6.49E-009 mm Hg) Log Koa (Koawin est ): 16.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47 Octanol/air (Koa) model: 1.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3270 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.377 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 184.1 Log Koc: 2.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.227 (BCF = 168.5) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 3.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.654E+011 hours (1.523E+010 days) Half-Life from Model Lake : 3.986E+012 hours (1.661E+011 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 4.7e-006 8.75 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.65 8.1e+003 0 Persistence Time: 1.87e+003 hr
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