- Charge
- 1 of 5 defined stereocentres
1-(2-{[(1R)-1-(Adamantan-1-yl)ethyl]amino}-2-oxoethyl)-4-(methoxycarbonyl)piperidinium
O=C(OC)C4CC[NH+](CC(=O)N[C@H](C)C13CC2CC(C1)CC(C2)C3)CC4
InChI=1S/C21H34N2O3/c1-14(21-10-15-7-16(11-21)9-17(8-15)12-21)22-19(24)13-23-5-3-18(4-6-23)20(25)26-2/h14-18H,3-13H2,1-2H3,(H,22,24)/p+1/t14-,15?,16?,17?,21?/m1/s1
CXPJRGSCHRQIPF-LFPRZYRFSA-O
CSID:7036324, http://www.chemspider.com/Chemical-Structure.7036324.html (accessed 05:22, Apr 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.66 (Adapted Stein & Brown method) Melting Pt (deg C): 202.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 1E-007 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): 3.507 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 341.84 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 : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.836E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5701 Biowin2 (Non-Linear Model) : 0.6650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0171 (months ) Biowin4 (Primary Survey Model) : 3.3177 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3334 Biowin6 (MITI Non-Linear Model): 0.0556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3104 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): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 14.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 26.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.5955 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.337E+004 Log Koc: 4.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec Kb Half-Life at pH 8: 11.877 years Kb Half-Life at pH 7: 118.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.159 (BCF = 144.3) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.694E+008 hours (4.039E+007 days) Half-Life from Model Lake : 1.057E+010 hours (4.406E+008 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 6.99e-005 1.94 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight