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1-(4,6-Dimethyl-1,3-benzothiazol-2-yl)-N-[3-(4-ethyl-1-piperazinyl)propyl]-4-piperidinecarboxamide
CCN1CCN(CC1)CCCNC(=O)C2CCN(CC2)c3nc4c(cc(cc4s3)C)C
InChI=1S/C24H37N5OS/c1-4-27-12-14-28(15-13-27)9-5-8-25-23(30)20-6-10-29(11-7-20)24-26-22-19(3)16-18(2)17-21(22)31-24/h16-17,20H,4-15H2,1-3H3,(H,25,30)
QJNPDUQSFQEPNE-UHFFFAOYSA-N
CSID:20287955, http://www.chemspider.com/Chemical-Structure.20287955.html (accessed 01:40, Jul 4, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.43 (Adapted Stein & Brown method) Melting Pt (deg C): 266.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-014 (Modified Grain method) Subcooled liquid VP: 2.74E-011 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): 0.4115 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3859.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.597E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -19.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2400 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2504 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4120 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2679 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7870 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): 3.65E-009 Pa (2.74E-011 mm Hg) Log Koa (Koawin est ): 23.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 821 Octanol/air (Koa) model: 1.16E+011 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 = 438.6990 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.554 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 : 4.849E+006 Log Koc: 6.686 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 = 2.545 (BCF = 350.6) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 8.39E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+018 hours (6.124E+016 days) Half-Life from Model Lake : 1.603E+019 hours (6.681E+017 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 8.29e-011 0.585 1000 Water 3.85 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.85 3.89e+004 0 Persistence Time: 8.29e+003 hr
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