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Methyl 2-{[(2-ethoxy-2-oxoethyl)carbamothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCOC(=O)CNC(=S)Nc1c(c2c(s1)CCC2)C(=O)OC
InChI=1S/C14H18N2O4S2/c1-3-20-10(17)7-15-14(21)16-12-11(13(18)19-2)8-5-4-6-9(8)22-12/h3-7H2,1-2H3,(H2,15,16,21)
ZLADDMFRKUCOKN-UHFFFAOYSA-N
CSID:13048035, http://www.chemspider.com/Chemical-Structure.13048035.html (accessed 23:44, Jul 7, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.89 (Adapted Stein & Brown method) Melting Pt (deg C): 164.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-008 (Modified Grain method) Subcooled liquid VP: 1.83E-006 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): 1200 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 662.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -6.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1430 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6687 (weeks-months) Biowin4 (Primary Survey Model) : 4.0170 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6663 Biowin6 (MITI Non-Linear Model): 0.5064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1447 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): 0.000244 Pa (1.83E-006 mm Hg) Log Koa (Koawin est ): 8.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0123 Octanol/air (Koa) model: 0.000166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.308 Mackay model : 0.496 Octanol/air (Koa) model: 0.0131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.1469 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 113.8 Log Koc: 2.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.550E+000 L/mol-sec Kb Half-Life at pH 8: 5.175 days Kb Half-Life at pH 7: 51.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.893 (BCF = 7.812) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 4.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.549E+005 hours (1.062E+004 days) Half-Life from Model Lake : 2.781E+006 hours (1.159E+005 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.019 0.487 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 972 hr
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