Try beta.chemspider
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- 3 of 3 defined stereocentres
4-(2-{[(1S,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylmethyl](cyclohexylacetyl)amino}ethyl)morpholin-4-ium
C1CCC(CC1)CC(=O)N(CC[NH+]2CCOCC2)C[C@H]3C[C@@H]4C[C@H]3C=C4
InChI=1S/C22H36N2O2/c25-22(16-18-4-2-1-3-5-18)24(9-8-23-10-12-26-13-11-23)17-21-15-19-6-7-20(21)14-19/h6-7,18-21H,1-5,8-17H2/p+1/t19-,20+,21+/m0/s1
YZKCFGMDTXZWPW-PWRODBHTSA-O
CSID:10096130, http://www.chemspider.com/Chemical-Structure.10096130.html (accessed 16:05, Jun 14, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.51 (Adapted Stein & Brown method) Melting Pt (deg C): 188.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-009 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 1.968 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 136.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.420E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -10.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2334 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0847 (months ) Biowin4 (Primary Survey Model) : 3.2352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1596 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2693 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): 4.03E-005 Pa (3.02E-007 mm Hg) Log Koa (Koawin est ): 14.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0745 Octanol/air (Koa) model: 86.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.729 Mackay model : 0.856 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.8948 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.861 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.249E+004 Log Koc: 4.720 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.396 (BCF = 249.2) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 7.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+009 hours (6.354E+007 days) Half-Life from Model Lake : 1.664E+010 hours (6.932E+008 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 1.59e-005 0.577 1000 Water 8.47 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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