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1-(Adamantan-1-ylmethyl)-4-isobutylpiperazine
CC(C)CN1CCN(CC1)CC23CC4CC(C2)CC(C4)C3
InChI=1S/C19H34N2/c1-15(2)13-20-3-5-21(6-4-20)14-19-10-16-7-17(11-19)9-18(8-16)12-19/h15-18H,3-14H2,1-2H3
LULBJLGZVFPNMI-UHFFFAOYSA-N
CSID:58128, http://www.chemspider.com/Chemical-Structure.58128.html (accessed 22:44, May 21, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.97 (Adapted Stein & Brown method) Melting Pt (deg C): 127.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-005 (Modified Grain method) Subcooled liquid VP: 0.00014 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): 17.38 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-008 atm-m3/mole Group Method: 1.14E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.881E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -5.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0148 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8355 (months ) Biowin4 (Primary Survey Model) : 2.6992 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0294 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0027 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): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 10.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 0.00632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.1335 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.774E+005 Log Koc: 5.249 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 = 2.828 (BCF = 672.2) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.754E+005 hours (3.647E+004 days) Half-Life from Model Lake : 9.549E+006 hours (3.979E+005 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00427 1.18 1000 Water 8.06 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 9.58 1.3e+004 0 Persistence Time: 2.86e+003 hr
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