2-Methyl-2-propanyl 3-(4-chlorobenzyl)-3-formyl-1-piperidinecarboxylate
CC(C)(C)OC(=O)N1CCCC(C1)(Cc2ccc(cc2)Cl)C=O
InChI=1S/C18H24ClNO3/c1-17(2,3)23-16(22)20-10-4-9-18(12-20,13-21)11-14-5-7-15(19)8-6-14/h5-8,13H,4,9-12H2,1-3H3
UONHSCPAZDKZHV-UHFFFAOYSA-N
CSID:21267871, http://www.chemspider.com/Chemical-Structure.21267871.html (accessed 12:23, Mar 28, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.04 (Adapted Stein & Brown method) Melting Pt (deg C): 152.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-007 (Modified Grain method) Subcooled liquid VP: 7.85E-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): 0.5584 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.160E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -8.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4553 Biowin2 (Non-Linear Model) : 0.8200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7225 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2098 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2737 Biowin6 (MITI Non-Linear Model): 0.1066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3344 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): 0.00105 Pa (7.85E-006 mm Hg) Log Koa (Koawin est ): 13.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00287 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0938 Mackay model : 0.187 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.1046 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7159 Log Koc: 3.855 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.522E-017 L/mol-sec Kb Half-Life at pH 8: 8.709E+014 years Kb Half-Life at pH 7: 8.709E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.013 (BCF = 1031) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 3.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.193E+007 hours (1.331E+006 days) Half-Life from Model Lake : 3.484E+008 hours (1.452E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 5.69e-005 3.61 1000 Water 3.19 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 10.3 3.89e+004 0 Persistence Time: 9.06e+003 hr
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