Try beta.chemspider
Methyl 2-[(1-benzothiophen-3-ylcarbonyl)amino]-4-(4-ethoxyphenyl)-5-methyl-3-thiophenecarboxylate
CCOc1ccc(cc1)c2c(sc(c2C(=O)OC)NC(=O)c3csc4c3cccc4)C
InChI=1S/C24H21NO4S2/c1-4-29-16-11-9-15(10-12-16)20-14(2)31-23(21(20)24(27)28-3)25-22(26)18-13-30-19-8-6-5-7-17(18)19/h5-13H,4H2,1-3H3,(H,25,26)
LGNVKJMMXGQVKH-UHFFFAOYSA-N
CSID:1391283, http://www.chemspider.com/Chemical-Structure.1391283.html (accessed 01:15, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.29 (Adapted Stein & Brown method) Melting Pt (deg C): 285.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-015 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 0.0069 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.928E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -13.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1035 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1543 (months ) Biowin4 (Primary Survey Model) : 3.6392 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2000 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7457 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): 3.45E-010 Pa (2.59E-012 mm Hg) Log Koa (Koawin est ): 19.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+003 Octanol/air (Koa) model: 6.75E+006 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 = 85.5996 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 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 : 4.844E+004 Log Koc: 4.685 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 = 4.101 (BCF = 1.261e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 1.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.239E+011 hours (3.433E+010 days) Half-Life from Model Lake : 8.988E+012 hours (3.745E+011 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.00241 3 1000 Water 1.97 1.44e+003 1000 Soil 46.4 2.88e+003 1000 Sediment 51.7 1.3e+004 0 Persistence Time: 5.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight