8-Methyl-8-azabicyclo[3.2.1]oct-3-yl cyclopentyl(hydroxy)phenylacetate
CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)(C4CCCC4)O
InChI=1S/C21H29NO3/c1-22-17-11-12-18(22)14-19(13-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3
IPYJEAZSLJLQNG-UHFFFAOYSA-N
CSID:148638, http://www.chemspider.com/Chemical-Structure.148638.html (accessed 19:47, Dec 3, 2023)
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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.79 (Adapted Stein & Brown method) Melting Pt (deg C): 168.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-010 (Modified Grain method) Subcooled liquid VP: 2.44E-008 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): 86.47 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 268.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.223E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -7.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4971 Biowin2 (Non-Linear Model) : 0.5160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1354 (months ) Biowin4 (Primary Survey Model) : 3.1446 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2659 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5420 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): 3.25E-006 Pa (2.44E-008 mm Hg) Log Koa (Koawin est ): 10.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.922 Octanol/air (Koa) model: 0.00942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.43 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7253 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7065 Log Koc: 3.849 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.808E-005 L/mol-sec Kb Half-Life at pH 8: 322.620 years Kb Half-Life at pH 7: 3226.204 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.917 (BCF = 82.62) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.782E+005 hours (2.826E+004 days) Half-Life from Model Lake : 7.398E+006 hours (3.083E+005 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0692 3.85 1000 Water 12.7 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.853 1.3e+004 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight