Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(3R,5R)-1'-(4-Ethoxybenzyl)-3,5-dimethyl-1,4'-bipiperidinium
O(c1ccc(cc1)C[NH+]3CCC([NH+]2C[C@H](C)C[C@@H](C)C2)CC3)CC
InChI=1S/C21H34N2O/c1-4-24-21-7-5-19(6-8-21)16-22-11-9-20(10-12-22)23-14-17(2)13-18(3)15-23/h5-8,17-18,20H,4,9-16H2,1-3H3/p+2/t17-,18-/m1/s1
KGURGDPFABWGJD-QZTJIDSGSA-P
CSID:5671767, http://www.chemspider.com/Chemical-Structure.5671767.html (accessed 13:09, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.69 (Adapted Stein & Brown method) Melting Pt (deg C): 152.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-007 (Modified Grain method) Subcooled liquid VP: 5.71E-006 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): 4.367 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.818E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -8.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3116 Biowin2 (Non-Linear Model) : 0.0202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9010 (months ) Biowin4 (Primary Survey Model) : 2.8720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0423 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4591 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): 0.000761 Pa (5.71E-006 mm Hg) Log Koa (Koawin est ): 13.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00394 Octanol/air (Koa) model: 2.86 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.125 Mackay model : 0.24 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.5339 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.641E+005 Log Koc: 5.422 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 = 3.156 (BCF = 1433) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 2.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.951E+006 hours (2.063E+005 days) Half-Life from Model Lake : 5.401E+007 hours (2.25E+006 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.000936 1.01 1000 Water 6.24 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 3.43e+003 hr
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