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Ethyl {[2-({[1-(2-thienylsulfonyl)-4-piperidinyl]carbonyl}amino)-3-thienyl]carbonyl}carbamate
CCOC(=O)NC(=O)c1ccsc1NC(=O)C2CCN(CC2)S(=O)(=O)c3cccs3
InChI=1S/C18H21N3O6S3/c1-2-27-18(24)20-16(23)13-7-11-29-17(13)19-15(22)12-5-8-21(9-6-12)30(25,26)14-4-3-10-28-14/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H,19,22)(H,20,23,24)
YDGVBSVIQBREAR-UHFFFAOYSA-N
CSID:20789604, http://www.chemspider.com/Chemical-Structure.20789604.html (accessed 18:11, May 16, 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): 739.40 (Adapted Stein & Brown method) Melting Pt (deg C): 324.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-018 (Modified Grain method) Subcooled liquid VP: 1.45E-014 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): 18.47 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.032E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -16.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7332 Biowin2 (Non-Linear Model) : 0.2697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1029 (months ) Biowin4 (Primary Survey Model) : 3.3728 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3819 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7031 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): 1.93E-012 Pa (1.45E-014 mm Hg) Log Koa (Koawin est ): 18.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+006 Octanol/air (Koa) model: 1.37E+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 = 46.4626 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.762 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 : 1897 Log Koc: 3.278 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.658E-001 L/mol-sec Kb Half-Life at pH 8: 14.177 days Kb Half-Life at pH 7: 141.769 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.896 (BCF = 7.871) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 5.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.469E+015 hours (1.029E+014 days) Half-Life from Model Lake : 2.693E+016 hours (1.122E+015 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 0.00058 5.52 1000 Water 21.7 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.0935 1.3e+004 0 Persistence Time: 1.96e+003 hr
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