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Ethyl 5'-[({[(5-methyl-2-thienyl)carbonyl]oxy}acetyl)amino]-2,3'-bithiophene-4'-carboxylate
CCOC(=O)c1c(csc1NC(=O)COC(=O)c2ccc(s2)C)c3cccs3
InChI=1S/C19H17NO5S3/c1-3-24-19(23)16-12(13-5-4-8-26-13)10-27-17(16)20-15(21)9-25-18(22)14-7-6-11(2)28-14/h4-8,10H,3,9H2,1-2H3,(H,20,21)
OQXWZNAXXBXUHF-UHFFFAOYSA-N
CSID:3152701, http://www.chemspider.com/Chemical-Structure.3152701.html (accessed 11:04, May 21, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.08 (Adapted Stein & Brown method) Melting Pt (deg C): 258.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-013 (Modified Grain method) Subcooled liquid VP: 7.8E-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): 0.1803 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.897E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -13.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1534 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3881 (weeks-months) Biowin4 (Primary Survey Model) : 3.8142 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4205 Biowin6 (MITI Non-Linear Model): 0.0860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3600 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): 1.04E-008 Pa (7.8E-011 mm Hg) Log Koa (Koawin est ): 17.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 288 Octanol/air (Koa) model: 1.23E+005 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 = 30.3166 E-12 cm3/molecule-sec Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.234 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 : 3894 Log Koc: 3.590 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E-001 L/mol-sec Kb Half-Life at pH 8: 61.439 days Kb Half-Life at pH 7: 1.682 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.914 (BCF = 820.5) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 2.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.112E+011 hours (2.13E+010 days) Half-Life from Model Lake : 5.577E+012 hours (2.324E+011 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.000319 8.47 1000 Water 9.44 900 1000 Soil 79.7 1.8e+003 1000 Sediment 10.9 8.1e+003 0 Persistence Time: 2.06e+003 hr
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