Try beta.chemspider
Benzyl 3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1-piperidinecarboxylate
CC(C)(C)OC(=O)NC1CCCN(C1)C(=O)OCc2ccccc2
InChI=1S/C18H26N2O4/c1-18(2,3)24-16(21)19-15-10-7-11-20(12-15)17(22)23-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)
SIONIIVXRCVHFL-UHFFFAOYSA-N
CSID:11280953, http://www.chemspider.com/Chemical-Structure.11280953.html (accessed 14:37, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.15 (Adapted Stein & Brown method) Melting Pt (deg C): 124.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-006 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 3.993 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -8.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6916 Biowin2 (Non-Linear Model) : 0.5877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1766 (months ) Biowin4 (Primary Survey Model) : 3.6040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2241 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4438 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): 0.00192 Pa (1.44E-005 mm Hg) Log Koa (Koawin est ): 12.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00156 Octanol/air (Koa) model: 0.611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0534 Mackay model : 0.111 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3012 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.685E+004 Log Koc: 4.227 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.480 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.261 (BCF = 182.5) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 6.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.541E+007 hours (6.419E+005 days) Half-Life from Model Lake : 1.681E+008 hours (7.002E+006 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000347 4.48 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight