Try beta.chemspider
Ethyl 2-{[(4-sec-butoxybenzoyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCC(C)Oc1ccc(cc1)C(=O)NC(=S)Nc2c(c3c(s2)CCCC3)C(=O)OCC
InChI=1S/C23H28N2O4S2/c1-4-14(3)29-16-12-10-15(11-13-16)20(26)24-23(30)25-21-19(22(27)28-5-2)17-8-6-7-9-18(17)31-21/h10-14H,4-9H2,1-3H3,(H2,24,25,26,30)
PGRQQSKZFWLMLH-UHFFFAOYSA-N
CSID:2889205, http://www.chemspider.com/Chemical-Structure.2889205.html (accessed 12:52, Jul 30, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.04 (Adapted Stein & Brown method) Melting Pt (deg C): 269.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-014 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.001192 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00027635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -11.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3640 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0053 (months ) Biowin4 (Primary Survey Model) : 3.7631 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1444 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1677 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): 2.6E-009 Pa (1.95E-011 mm Hg) Log Koa (Koawin est ): 18.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 2.03E+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 = 228.3246 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 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 : 3377 Log Koc: 3.529 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 = 4.727 (BCF = 5.33e+004) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 3.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+010 hours (1.54E+009 days) Half-Life from Model Lake : 4.032E+011 hours (1.68E+010 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.00408 1.12 1000 Water 1.37 1.44e+003 1000 Soil 38.5 2.88e+003 1000 Sediment 60.1 1.3e+004 0 Persistence Time: 5.47e+003 hr
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