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Ethyl 2-(2-furoylamino)-4-(4-methoxyphenyl)-3-thiophenecarboxylate
CCOC(=O)c1c(csc1NC(=O)c2ccco2)c3ccc(cc3)OC
InChI=1S/C19H17NO5S/c1-3-24-19(22)16-14(12-6-8-13(23-2)9-7-12)11-26-18(16)20-17(21)15-5-4-10-25-15/h4-11H,3H2,1-2H3,(H,20,21)
ZXDKUPXUMVXKIS-UHFFFAOYSA-N
CSID:895330, http://www.chemspider.com/Chemical-Structure.895330.html (accessed 23:48, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.93 (Adapted Stein & Brown method) Melting Pt (deg C): 234.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.64E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 2.543 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.853E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -11.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0870 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4063 (weeks-months) Biowin4 (Primary Survey Model) : 3.8234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3888 Biowin6 (MITI Non-Linear Model): 0.1079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2785 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): 2.33E-007 Pa (1.75E-009 mm Hg) Log Koa (Koawin est ): 15.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 1.51E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5729 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.229 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2585 Log Koc: 3.412 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.236 (BCF = 172.3) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.39E+010 hours (1.829E+009 days) Half-Life from Model Lake : 4.79E+011 hours (1.996E+010 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.000148 4.46 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.69 8.1e+003 0 Persistence Time: 1.87e+003 hr
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