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2-Methyl-2-propanyl 4-(2,3-dihydro-1H-indol-1-yl)-1-piperidinecarboxylate
O=C(OC(C)(C)C)N3CCC(N2c1ccccc1CC2)CC3
InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)19-11-9-15(10-12-19)20-13-8-14-6-4-5-7-16(14)20/h4-7,15H,8-13H2,1-3H3
OMLPYERPOKFBHW-UHFFFAOYSA-N
CSID:9624365, http://www.chemspider.com/Chemical-Structure.9624365.html (accessed 07:06, Apr 25, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.94 (Adapted Stein & Brown method) Melting Pt (deg C): 141.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-006 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 0.9686 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.847E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -7.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3486 Biowin2 (Non-Linear Model) : 0.0254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9424 (months ) Biowin4 (Primary Survey Model) : 3.0951 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1588 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8758 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): 0.00379 Pa (2.84E-005 mm Hg) Log Koa (Koawin est ): 12.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000792 Octanol/air (Koa) model: 1.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0278 Mackay model : 0.0596 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.6790 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7500 Log Koc: 3.875 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 = 2.987 (BCF = 969.8) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.901E+006 hours (1.625E+005 days) Half-Life from Model Lake : 4.256E+007 hours (1.773E+006 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00107 1.08 1000 Water 7.04 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.5 1.3e+004 0 Persistence Time: 3.2e+003 hr
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