Try beta.chemspider
N-(3-Carbamoyl-2-thienyl)-1-{[3-(methylsulfonyl)phenyl]sulfonyl}-4-piperidinecarboxamide
CS(=O)(=O)c1cccc(c1)S(=O)(=O)N2CCC(CC2)C(=O)Nc3c(ccs3)C(=O)N
InChI=1S/C18H21N3O6S3/c1-29(24,25)13-3-2-4-14(11-13)30(26,27)21-8-5-12(6-9-21)17(23)20-18-15(16(19)22)7-10-28-18/h2-4,7,10-12H,5-6,8-9H2,1H3,(H2,19,22)(H,20,23)
GFGBCDNLJPDNQK-UHFFFAOYSA-N
CSID:20924972, http://www.chemspider.com/Chemical-Structure.20924972.html (accessed 18:57, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.41 (Adapted Stein & Brown method) Melting Pt (deg C): 328.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-018 (Modified Grain method) Subcooled liquid VP: 8.29E-015 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): 30.49 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4990.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.186E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -18.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9433 Biowin2 (Non-Linear Model) : 0.8449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0487 (months ) Biowin4 (Primary Survey Model) : 3.5782 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2964 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3924 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): 1.11E-012 Pa (8.29E-015 mm Hg) Log Koa (Koawin est ): 18.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+006 Octanol/air (Koa) model: 1.62E+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 = 40.2246 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.191 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 : 1364 Log Koc: 3.135 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 = 0.500 (BCF = 3.162) log Kow used: 0.59 (estimated) Volatilization from Water: Henry LC: 1.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.829E+016 hours (3.679E+015 days) Half-Life from Model Lake : 9.632E+017 hours (4.013E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.74e-005 6.38 1000 Water 46.8 1.44e+003 1000 Soil 53.1 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight