N-(Adamantan-1-yl)-4-(3-chlorophenyl)-1-piperazinecarboxamide
c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)NC34CC5CC(C3)CC(C5)C4
InChI=1S/C21H28ClN3O/c22-18-2-1-3-19(11-18)24-4-6-25(7-5-24)20(26)23-21-12-15-8-16(13-21)10-17(9-15)14-21/h1-3,11,15-17H,4-10,12-14H2,(H,23,26)
MXLAFKQSDLKKPS-UHFFFAOYSA-N
CSID:2214831, http://www.chemspider.com/Chemical-Structure.2214831.html (accessed 07:08, Apr 18, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.94 (Adapted Stein & Brown method) Melting Pt (deg C): 209.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-010 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 0.2307 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.768E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -10.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0021 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6993 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7015 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1439 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4388 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 15.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.1925 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.979E+004 Log Koc: 4.297 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 = 3.162 (BCF = 1453) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.29E+008 hours (2.204E+007 days) Half-Life from Model Lake : 5.771E+009 hours (2.405E+008 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 9.3e-005 1.65 1000 Water 2.88 4.32e+003 1000 Soil 82.5 8.64e+003 1000 Sediment 14.6 3.89e+004 0 Persistence Time: 9.48e+003 hr
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