Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(2S,3R,4R,6S)-4-Benzyl-3-ethyl-4-hydroxy-2,6-diphenylpiperidinium
O[C@]4(Cc1ccccc1)C[C@@H](c2ccccc2)[NH2+][C@H](c3ccccc3)[C@H]4CC
InChI=1S/C26H29NO/c1-2-23-25(22-16-10-5-11-17-22)27-24(21-14-8-4-9-15-21)19-26(23,28)18-20-12-6-3-7-13-20/h3-17,23-25,27-28H,2,18-19H2,1H3/p+1/t23-,24+,25-,26-/m1/s1
KIXGFZRPUASEFM-XDZVQPMWSA-O
CSID:5633915, http://www.chemspider.com/Chemical-Structure.5633915.html (accessed 16:44, May 21, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.19 (Adapted Stein & Brown method) Melting Pt (deg C): 213.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-010 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): 0.3589 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.329E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -10.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9795 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1816 (months ) Biowin4 (Primary Survey Model) : 3.1477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1622 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2875 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 16.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 7.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.0042 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.37E+006 Log Koc: 6.137 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 = 3.911 (BCF = 8151) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 7.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+009 hours (6.091E+007 days) Half-Life from Model Lake : 1.595E+010 hours (6.645E+008 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00855 1.81 1000 Water 2.66 1.44e+003 1000 Soil 45.5 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 4.53e+003 hr
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