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1-({4-[2-(1-Piperidinyl)-1,3-thiazol-4-yl]phenyl}sulfonyl)azepane
O=S(=O)(N1CCCCCC1)c4ccc(c2nc(sc2)N3CCCCC3)cc4
InChI=1S/C20H27N3O2S2/c24-27(25,23-14-6-1-2-7-15-23)18-10-8-17(9-11-18)19-16-26-20(21-19)22-12-4-3-5-13-22/h8-11,16H,1-7,12-15H2
ZLMZWVLFIRODJF-UHFFFAOYSA-N
CSID:7614320, http://www.chemspider.com/Chemical-Structure.7614320.html (accessed 18:08, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.98 (Adapted Stein & Brown method) Melting Pt (deg C): 236.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-012 (Modified Grain method) Subcooled liquid VP: 1.37E-009 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): 0.02336 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.645E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -9.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3492 Biowin2 (Non-Linear Model) : 0.0069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0481 (months ) Biowin4 (Primary Survey Model) : 2.9746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3212 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0361 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): 1.83E-007 Pa (1.37E-009 mm Hg) Log Koa (Koawin est ): 15.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.4 Octanol/air (Koa) model: 2.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3363 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.741E+005 Log Koc: 5.438 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 = 3.883 (BCF = 7638) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 2.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.716E+008 hours (1.965E+007 days) Half-Life from Model Lake : 5.145E+009 hours (2.144E+008 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.00584 4.48 1000 Water 2.59 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 47.7 1.3e+004 0 Persistence Time: 4.93e+003 hr
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