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1-(1-Piperidinyl)-2-propanyl 4-(2-methyl-2-propanyl)benzoate
CC(CN1CCCCC1)OC(=O)c2ccc(cc2)C(C)(C)C
InChI=1S/C19H29NO2/c1-15(14-20-12-6-5-7-13-20)22-18(21)16-8-10-17(11-9-16)19(2,3)4/h8-11,15H,5-7,12-14H2,1-4H3
VCCXURGIJROYHV-UHFFFAOYSA-N
CSID:2200848, http://www.chemspider.com/Chemical-Structure.2200848.html (accessed 16:21, May 17, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.02 (Adapted Stein & Brown method) Melting Pt (deg C): 121.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-006 (Modified Grain method) Subcooled liquid VP: 5.19E-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): 4.214 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-008 atm-m3/mole Group Method: 1.07E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.439E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -5.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3881 Biowin2 (Non-Linear Model) : 0.2374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2019 (months ) Biowin4 (Primary Survey Model) : 3.1975 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2678 Biowin6 (MITI Non-Linear Model): 0.1035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8411 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): 0.00692 Pa (5.19E-005 mm Hg) Log Koa (Koawin est ): 10.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000434 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.491 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.6942 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0245 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.819E+004 Log Koc: 4.450 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.374E-002 L/mol-sec Kb Half-Life at pH 8: 1.598 years Kb Half-Life at pH 7: 15.984 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.314 (BCF = 2062) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.07E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.532E+004 hours (3972 days) Half-Life from Model Lake : 1.04E+006 hours (4.333E+004 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0206 2.32 1000 Water 6.3 1.44e+003 1000 Soil 63.5 2.88e+003 1000 Sediment 30.2 1.3e+004 0 Persistence Time: 3.01e+003 hr
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