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Methyl 4-carbamoyl-3-methyl-5-({[1-(2-thienylsulfonyl)-4-piperidinyl]carbonyl}amino)-2-thiophenecarboxylate
Cc1c(c(sc1C(=O)OC)NC(=O)C2CCN(CC2)S(=O)(=O)c3cccs3)C(=O)N
InChI=1S/C18H21N3O6S3/c1-10-13(15(19)22)17(29-14(10)18(24)27-2)20-16(23)11-5-7-21(8-6-11)30(25,26)12-4-3-9-28-12/h3-4,9,11H,5-8H2,1-2H3,(H2,19,22)(H,20,23)
UAWLAEGEMYDAHF-UHFFFAOYSA-N
CSID:20788605, http://www.chemspider.com/Chemical-Structure.20788605.html (accessed 14:55, Apr 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.31 (Adapted Stein & Brown method) Melting Pt (deg C): 315.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-017 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 73.55 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 692.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.016E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -17.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1722 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1140 (months ) Biowin4 (Primary Survey Model) : 3.7387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0641 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3061 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): 5.96E-012 Pa (4.47E-014 mm Hg) Log Koa (Koawin est ): 18.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03E+005 Octanol/air (Koa) model: 5.83E+005 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 = 51.9206 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.472 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 : 809.1 Log Koc: 2.908 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 = 0.355 (BCF = 2.264) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 2.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.276E+015 hours (2.198E+014 days) Half-Life from Model Lake : 5.755E+016 hours (2.398E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000115 4.94 1000 Water 37.3 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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