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- Charge
- 1 of 1 defined stereocentres
1-[(1S)-3-Oxo-1,3-diphenylpropyl]piperidinium
c1ccc(cc1)[C@H](CC(=O)c2ccccc2)[NH+]3CCCCC3
InChI=1S/C20H23NO/c22-20(18-12-6-2-7-13-18)16-19(17-10-4-1-5-11-17)21-14-8-3-9-15-21/h1-2,4-7,10-13,19H,3,8-9,14-16H2/p+1/t19-/m0/s1
CVVZGKZBSZURJO-IBGZPJMESA-O
CSID:1447987, http://www.chemspider.com/Chemical-Structure.1447987.html (accessed 05:23, Apr 27, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.24 (Adapted Stein & Brown method) Melting Pt (deg C): 143.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-007 (Modified Grain method) Subcooled liquid VP: 7.76E-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): 25.52 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.352E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -7.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6656 Biowin2 (Non-Linear Model) : 0.4414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3175 (weeks-months) Biowin4 (Primary Survey Model) : 3.1240 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0926 Biowin6 (MITI Non-Linear Model): 0.0534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6896 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): 0.00103 Pa (7.76E-006 mm Hg) Log Koa (Koawin est ): 12.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0029 Octanol/air (Koa) model: 0.262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0948 Mackay model : 0.188 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.2360 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.871E+004 Log Koc: 4.769 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 = 1.822 (BCF = 66.35) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 5.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.864E+006 hours (7.767E+004 days) Half-Life from Model Lake : 2.034E+007 hours (8.473E+005 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.00395 1.52 1000 Water 10.7 900 1000 Soil 83.4 1.8e+003 1000 Sediment 5.94 8.1e+003 0 Persistence Time: 1.87e+003 hr
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