Try beta.chemspider
N-[2-Oxo-2-(4-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethyl]benzamide
c1ccc(cc1)C(=O)NCC(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4ccccn4
InChI=1S/C24H29N5O3/c30-22(18-26-23(31)19-6-2-1-3-7-19)28-12-9-20(10-13-28)24(32)29-16-14-27(15-17-29)21-8-4-5-11-25-21/h1-8,11,20H,9-10,12-18H2,(H,26,31)
JJBOTCCNQJEDFD-UHFFFAOYSA-N
CSID:17483257, http://www.chemspider.com/Chemical-Structure.17483257.html (accessed 17:18, May 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.75 (Adapted Stein & Brown method) Melting Pt (deg C): 287.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-015 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 244 log Kow used: 1.03 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.731E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -20.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9389 Biowin2 (Non-Linear Model) : 0.9446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6271 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0284 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8367 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): 2.63E-010 Pa (1.97E-012 mm Hg) Log Koa (Koawin est ): 21.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+004 Octanol/air (Koa) model: 8.49E+008 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 = 119.3302 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 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 : 2.863E+004 Log Koc: 4.457 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 = 0.091 (BCF = 1.232) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 7.57E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.614E+019 hours (6.725E+017 days) Half-Life from Model Lake : 1.761E+020 hours (7.337E+018 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.68e-010 2.15 1000 Water 46.7 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight