Try beta.chemspider
(4-Methyl-1-piperidinyl)[5-(propylsulfonyl)-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CCCS(=O)(=O)n1c2ccc(cc2c3c1CCN(C3)C4CCOCC4)C(=O)N5CCC(CC5)C
InChI=1S/C26H37N3O4S/c1-3-16-34(31,32)29-24-5-4-20(26(30)27-11-6-19(2)7-12-27)17-22(24)23-18-28(13-8-25(23)29)21-9-14-33-15-10-21/h4-5,17,19,21H,3,6-16,18H2,1-2H3
LCLHWAFOYICJIC-UHFFFAOYSA-N
CSID:10027821, http://www.chemspider.com/Chemical-Structure.10027821.html (accessed 09:57, May 17, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.84 (Adapted Stein & Brown method) Melting Pt (deg C): 277.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method) Subcooled liquid VP: 7.06E-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): 3.363 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.194E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -19.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2276 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7290 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9833 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4800 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5877 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): 9.41E-010 Pa (7.06E-012 mm Hg) Log Koa (Koawin est ): 21.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E+003 Octanol/air (Koa) model: 1.63E+009 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 = 376.4977 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.455 Min 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 : 2.243E+005 Log Koc: 5.351 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 = 1.470 (BCF = 29.54) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.299E+017 hours (2.208E+016 days) Half-Life from Model Lake : 5.781E+018 hours (2.409E+017 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.41e-009 0.682 1000 Water 8.25 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.149 3.89e+004 0 Persistence Time: 5.91e+003 hr
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