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2-[4-(3-Chlorobenzyl)-1-piperazinyl]-N-cyclopentylpropanamide
CC(C(=O)NC1CCCC1)N2CCN(CC2)Cc3cccc(c3)Cl
InChI=1S/C19H28ClN3O/c1-15(19(24)21-18-7-2-3-8-18)23-11-9-22(10-12-23)14-16-5-4-6-17(20)13-16/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H,21,24)
JZOLSNAOCWSHSZ-UHFFFAOYSA-N
CSID:11041909, http://www.chemspider.com/Chemical-Structure.11041909.html (accessed 02:17, Jul 7, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.04 (Adapted Stein & Brown method) Melting Pt (deg C): 205.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-010 (Modified Grain method) Subcooled liquid VP: 6.55E-008 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): 15.62 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -12.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1982 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8070 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2685 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8389 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): 8.73E-006 Pa (6.55E-008 mm Hg) Log Koa (Koawin est ): 15.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.7114 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.633E+004 Log Koc: 4.420 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 = 1.643 (BCF = 43.97) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 7.67E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.428E+011 hours (5.95E+009 days) Half-Life from Model Lake : 1.558E+012 hours (6.49E+010 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 3.07e-007 1.18 1000 Water 6.59 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.206 3.89e+004 0 Persistence Time: 6.61e+003 hr
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