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1-{3-[(4-{[2-(4-Methoxyphenyl)-1-azepanyl]carbonyl}-1-piperidinyl)sulfonyl]phenyl}ethanone
CC(=O)c1cccc(c1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCCCCC3c4ccc(cc4)OC
InChI=1S/C27H34N2O5S/c1-20(30)23-7-6-8-25(19-23)35(32,33)28-17-14-22(15-18-28)27(31)29-16-5-3-4-9-26(29)21-10-12-24(34-2)13-11-21/h6-8,10-13,19,22,26H,3-5,9,14-18H2,1-2H3
MPAWHTIVSKXTED-UHFFFAOYSA-N
CSID:11028351, http://www.chemspider.com/Chemical-Structure.11028351.html (accessed 21:58, Jun 3, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.24 (Adapted Stein & Brown method) Melting Pt (deg C): 278.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-015 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 0.01216 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.218E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -15.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8590 Biowin2 (Non-Linear Model) : 0.6022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9624 (months ) Biowin4 (Primary Survey Model) : 3.3886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0849 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8758 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): 8.13E-010 Pa (6.1E-012 mm Hg) Log Koa (Koawin est ): 19.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+003 Octanol/air (Koa) model: 7.69E+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 = 94.8649 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.353 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 : 2.891E+005 Log Koc: 5.461 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: 4.37 (estimated) Volatilization from Water: Henry LC: 1.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.144E+013 hours (2.977E+012 days) Half-Life from Model Lake : 7.794E+014 hours (3.247E+013 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 2.38e-005 2.7 1000 Water 7.94 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 5.78 1.3e+004 0 Persistence Time: 3.03e+003 hr
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