Try beta.chemspider
Isopropyl 4-ethyl-5-methyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CCc1c(sc(c1C(=O)OC(C)C)NC(=O)COc2ccc(cc2)C)C
InChI=1S/C20H25NO4S/c1-6-16-14(5)26-19(18(16)20(23)25-12(2)3)21-17(22)11-24-15-9-7-13(4)8-10-15/h7-10,12H,6,11H2,1-5H3,(H,21,22)
ULWGWYQSZTZDMY-UHFFFAOYSA-N
CSID:880835, http://www.chemspider.com/Chemical-Structure.880835.html (accessed 22:38, May 5, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.86 (Adapted Stein & Brown method) Melting Pt (deg C): 221.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-011 (Modified Grain method) Subcooled liquid VP: 8.6E-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): 0.08283 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.020E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -10.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2490 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1727 (months ) Biowin4 (Primary Survey Model) : 3.6119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3207 Biowin6 (MITI Non-Linear Model): 0.0910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0076 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): 1.15E-006 Pa (8.6E-009 mm Hg) Log Koa (Koawin est ): 15.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 977 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.0849 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4262 Log Koc: 3.630 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.555 (BCF = 3587) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 2.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.454E+008 hours (2.273E+007 days) Half-Life from Model Lake : 5.95E+009 hours (2.479E+008 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.000939 1.23 1000 Water 3.99 1.44e+003 1000 Soil 59.8 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 4.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight