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N-(Adamantan-1-yl)-2-[4-(2-chlorophenyl)-1-piperazinyl]propanamide
CC(C(=O)NC12CC3CC(C1)CC(C3)C2)N4CCN(CC4)c5ccccc5Cl
InChI=1S/C23H32ClN3O/c1-16(26-6-8-27(9-7-26)21-5-3-2-4-20(21)24)22(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h2-5,16-19H,6-15H2,1H3,(H,25,28)
OYKFVRLCOFSPNQ-UHFFFAOYSA-N
CSID:4067514, http://www.chemspider.com/Chemical-Structure.4067514.html (accessed 05:58, Jun 16, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.85 (Adapted Stein & Brown method) Melting Pt (deg C): 224.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 0.2585 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.658E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -11.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0105 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3283 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5784 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2358 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3269 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): 8.56E-007 Pa (6.42E-009 mm Hg) Log Koa (Koawin est ): 15.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5 Octanol/air (Koa) model: 1.93E+003 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 = 190.3963 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 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 : 5.977E+004 Log Koc: 4.777 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 = 2.962 (BCF = 916) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.79E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.558E+009 hours (2.732E+008 days) Half-Life from Model Lake : 7.154E+010 hours (2.981E+009 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 5.57e-005 1.35 1000 Water 3.28 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 9.23 3.89e+004 0 Persistence Time: 8.93e+003 hr
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