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2-[(1,1-Dioxidotetrahydro-3-thiophenyl)sulfanyl]-N-[3-(1-piperidinylsulfonyl)phenyl]benzamide
c1ccc(c(c1)C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCC3)SC4CCS(=O)(=O)C4
InChI=1S/C22H26N2O5S3/c25-22(20-9-2-3-10-21(20)30-18-11-14-31(26,27)16-18)23-17-7-6-8-19(15-17)32(28,29)24-12-4-1-5-13-24/h2-3,6-10,15,18H,1,4-5,11-14,16H2,(H,23,25)
OYDMZQKPGQYDLO-UHFFFAOYSA-N
CSID:11025262, http://www.chemspider.com/Chemical-Structure.11025262.html (accessed 23:54, Apr 26, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.71 (Adapted Stein & Brown method) Melting Pt (deg C): 308.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-017 (Modified Grain method) Subcooled liquid VP: 1.17E-013 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): 1.239 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5955 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.076E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -16.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7222 Biowin2 (Non-Linear Model) : 0.2102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0519 (months ) Biowin4 (Primary Survey Model) : 3.3395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3968 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4159 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): 1.56E-011 Pa (1.17E-013 mm Hg) Log Koa (Koawin est ): 19.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+005 Octanol/air (Koa) model: 1.22E+007 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 = 66.7470 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.923 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 : 4.064E+004 Log Koc: 4.609 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 = 1.821 (BCF = 66.24) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 9.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.425E+015 hours (5.936E+013 days) Half-Life from Model Lake : 1.554E+016 hours (6.476E+014 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 8.15e-005 3.84 1000 Water 9.72 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.47 1.3e+004 0 Persistence Time: 2.77e+003 hr
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