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1-[3-(4-Methyl-1-piperazinyl)-1-propyn-1-yl]cyclohexanol
CN1CCN(CC1)CC#CC2(CCCCC2)O
InChI=1S/C14H24N2O/c1-15-10-12-16(13-11-15)9-5-8-14(17)6-3-2-4-7-14/h17H,2-4,6-7,9-13H2,1H3
JHUANLCSKLKBEO-UHFFFAOYSA-N
CSID:564563, http://www.chemspider.com/Chemical-Structure.564563.html (accessed 06:06, Jun 29, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.09 (Adapted Stein & Brown method) Melting Pt (deg C): 134.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-007 (Modified Grain method) Subcooled liquid VP: 8.78E-006 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): 2.993e+004 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Propargyl Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.232E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -11.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0406 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9551 (months ) Biowin4 (Primary Survey Model) : 2.7773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1343 Biowin6 (MITI Non-Linear Model): 0.0474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7816 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): 0.00117 Pa (8.78E-006 mm Hg) Log Koa (Koawin est ): 12.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00256 Octanol/air (Koa) model: 0.824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0847 Mackay model : 0.17 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.7973 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 510.5 Log Koc: 2.708 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 = 0.184 (BCF = 1.529) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.739E+009 hours (3.641E+008 days) Half-Life from Model Lake : 9.533E+010 hours (3.972E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.17e-006 1.14 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
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