Try beta.chemspider
1-{[4-(4-Methoxyphenyl)-1-piperazinyl]acetyl}-4-piperidinecarboxamide
COc1ccc(cc1)N2CCN(CC2)CC(=O)N3CCC(CC3)C(=O)N
InChI=1S/C19H28N4O3/c1-26-17-4-2-16(3-5-17)22-12-10-21(11-13-22)14-18(24)23-8-6-15(7-9-23)19(20)25/h2-5,15H,6-14H2,1H3,(H2,20,25)
AKCCWFDGEFSKPF-UHFFFAOYSA-N
CSID:1446649, http://www.chemspider.com/Chemical-Structure.1446649.html (accessed 11:17, May 13, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.72 (Adapted Stein & Brown method) Melting Pt (deg C): 233.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 173 log Kow used: 0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.098E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -15.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7176 Biowin2 (Non-Linear Model) : 0.7456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7265 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1716 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6273 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): 2.65E-007 Pa (1.99E-009 mm Hg) Log Koa (Koawin est ): 15.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 1.83E+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 = 280.4337 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.461 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2463 Log Koc: 3.391 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 = 0.500 (BCF = 3.162) log Kow used: 0.21 (estimated) Volatilization from Water: Henry LC: 5.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.086E+014 hours (8.69E+012 days) Half-Life from Model Lake : 2.275E+015 hours (9.48E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.27e-008 0.915 1000 Water 52.7 4.32e+003 1000 Soil 47.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight