N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboxamide
c1cnc(nc1)N2CCN(CC2)CCNC(=O)C34CC5CC(C3)CC(C5)C4
InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
HPFLVTSWRFCPCV-UHFFFAOYSA-N
CSID:115774, http://www.chemspider.com/Chemical-Structure.115774.html (accessed 08:43, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.03 (Adapted Stein & Brown method) Melting Pt (deg C): 223.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-011 (Modified Grain method) Subcooled liquid VP: 6.74E-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): 29.04 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2078.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.371E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -12.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1873 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6067 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7906 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5318 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): 8.99E-007 Pa (6.74E-009 mm Hg) Log Koa (Koawin est ): 14.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34 Octanol/air (Koa) model: 101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.4282 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.207E+004 Log Koc: 4.344 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 = 1.293 (BCF = 19.64) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 2.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.851E+010 hours (2.021E+009 days) Half-Life from Model Lake : 5.292E+011 hours (2.205E+010 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.22e-005 1.46 1000 Water 10.9 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 5.05e+003 hr
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