Try beta.chemspider
Methyl 2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
COc1ccc(cc1OC)CCNC(=S)Nc2c(c3c(s2)CCCC3)C(=O)OC
InChI=1S/C21H26N2O4S2/c1-25-15-9-8-13(12-16(15)26-2)10-11-22-21(28)23-19-18(20(24)27-3)14-6-4-5-7-17(14)29-19/h8-9,12H,4-7,10-11H2,1-3H3,(H2,22,23,28)
TVOQATRRMCJCEF-UHFFFAOYSA-N
CSID:3825676, http://www.chemspider.com/Chemical-Structure.3825676.html (accessed 08:15, May 29, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.33 (Adapted Stein & Brown method) Melting Pt (deg C): 232.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-011 (Modified Grain method) Subcooled liquid VP: 2.16E-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): 1.287 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.554E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -11.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3528 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9840 (months ) Biowin4 (Primary Survey Model) : 3.6038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2278 Biowin6 (MITI Non-Linear Model): 0.0433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3083 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): 2.88E-007 Pa (2.16E-009 mm Hg) Log Koa (Koawin est ): 15.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.4 Octanol/air (Koa) model: 1.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.8334 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.325 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 3208 Log Koc: 3.506 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 = 3.059 (BCF = 1144) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 2.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.128E+009 hours (2.137E+008 days) Half-Life from Model Lake : 5.594E+010 hours (2.331E+009 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.000593 0.911 1000 Water 6.69 1.44e+003 1000 Soil 77.6 2.88e+003 1000 Sediment 15.7 1.3e+004 0 Persistence Time: 3.31e+003 hr
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