Try beta.chemspider
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-thienylsulfonyl)-4-piperidinecarboxamide
CC1CCc2c(sc(c2C#N)NC(=O)C3CCN(CC3)S(=O)(=O)c4cccs4)C1
InChI=1S/C20H23N3O3S3/c1-13-4-5-15-16(12-21)20(28-17(15)11-13)22-19(24)14-6-8-23(9-7-14)29(25,26)18-3-2-10-27-18/h2-3,10,13-14H,4-9,11H2,1H3,(H,22,24)
POPQPJYKSKPHOD-UHFFFAOYSA-N
CSID:18446354, http://www.chemspider.com/Chemical-Structure.18446354.html (accessed 11:10, Aug 1, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.72 (Adapted Stein & Brown method) Melting Pt (deg C): 285.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-015 (Modified Grain method) Subcooled liquid VP: 2.38E-012 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): 0.07556 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.396E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -13.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1600 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9193 (months ) Biowin4 (Primary Survey Model) : 3.2022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3900 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8624 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): 3.17E-010 Pa (2.38E-012 mm Hg) Log Koa (Koawin est ): 18.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+003 Octanol/air (Koa) model: 5E+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 = 73.8200 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.739 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 : 3.575E+004 Log Koc: 4.553 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.936 (BCF = 862.6) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 6.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+012 hours (8.211E+010 days) Half-Life from Model Lake : 2.15E+013 hours (8.957E+011 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.002 3.48 1000 Water 7.2 1.44e+003 1000 Soil 81 2.88e+003 1000 Sediment 11.8 1.3e+004 0 Persistence Time: 3.18e+003 hr
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