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2-Methyl-2-propanyl 4-(4-methylbenzoyl)-1-piperidinecarboxylate
Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C
InChI=1S/C18H25NO3/c1-13-5-7-14(8-6-13)16(20)15-9-11-19(12-10-15)17(21)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3
MNYKXVMLBQMOEE-UHFFFAOYSA-N
CSID:19308067, http://www.chemspider.com/Chemical-Structure.19308067.html (accessed 15:10, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.71 (Adapted Stein & Brown method) Melting Pt (deg C): 140.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-006 (Modified Grain method) Subcooled liquid VP: 2.3E-005 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): 2.036 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.118E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -8.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5602 Biowin2 (Non-Linear Model) : 0.1313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1725 (months ) Biowin4 (Primary Survey Model) : 3.3594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1183 Biowin6 (MITI Non-Linear Model): 0.0512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3228 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): 0.00307 Pa (2.3E-005 mm Hg) Log Koa (Koawin est ): 12.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000978 Octanol/air (Koa) model: 2.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0341 Mackay model : 0.0726 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3724 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3612 Log Koc: 3.558 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.851 (BCF = 70.88) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 6.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.506E+007 hours (6.277E+005 days) Half-Life from Model Lake : 1.643E+008 hours (6.847E+006 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.000315 7.06 1000 Water 7.89 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 6.17 1.3e+004 0 Persistence Time: 3.04e+003 hr
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