Try beta.chemspider
Ethyl 1-{4-hydroxy-4-[4-(2-methyl-2-propanyl)phenyl]butyl}-4-piperidinecarboxylate
O=C(OCC)C2CCN(CCCC(O)c1ccc(cc1)C(C)(C)C)CC2
InChI=1S/C22H35NO3/c1-5-26-21(25)18-12-15-23(16-13-18)14-6-7-20(24)17-8-10-19(11-9-17)22(2,3)4/h8-11,18,20,24H,5-7,12-16H2,1-4H3
QEAAPQXURBSWHU-UHFFFAOYSA-N
CSID:9210993, http://www.chemspider.com/Chemical-Structure.9210993.html (accessed 22:39, Jun 14, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.17 (Adapted Stein & Brown method) Melting Pt (deg C): 168.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 3.444 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.285E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -10.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5192 Biowin2 (Non-Linear Model) : 0.2945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2335 (months ) Biowin4 (Primary Survey Model) : 3.2431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4380 Biowin6 (MITI Non-Linear Model): 0.1756 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2720 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 14.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 230 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8189 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9266 Log Koc: 3.967 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.431 (BCF = 269.6) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.251E+008 hours (2.188E+007 days) Half-Life from Model Lake : 5.728E+009 hours (2.387E+008 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00064 2.12 1000 Water 6.53 1.44e+003 1000 Soil 77.1 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 3.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight