Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2R,6S)-1-Benzyl-2,6-dipropylpiperidinium
c1ccccc1C[NH+]2[C@@H](CCC[C@@H]2CCC)CCC
InChI=1S/C18H29N/c1-3-9-17-13-8-14-18(10-4-2)19(17)15-16-11-6-5-7-12-16/h5-7,11-12,17-18H,3-4,8-10,13-15H2,1-2H3/p+1/t17-,18+
GACFRPWKGQMBOJ-HDICACEKSA-O
CSID:5753465, http://www.chemspider.com/Chemical-Structure.5753465.html (accessed 04:36, Jun 1, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.99 (Adapted Stein & Brown method) Melting Pt (deg C): 103.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-005 (Modified Grain method) Subcooled liquid VP: 0.000216 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): 1.927 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.572E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -3.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5469 Biowin2 (Non-Linear Model) : 0.2499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3931 (weeks-months) Biowin4 (Primary Survey Model) : 3.1903 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1234 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8414 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): 0.0288 Pa (0.000216 mm Hg) Log Koa (Koawin est ): 9.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000104 Octanol/air (Koa) model: 0.000294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00375 Mackay model : 0.00826 Octanol/air (Koa) model: 0.023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.8202 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.662E+005 Log Koc: 5.221 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 = 3.848 (BCF = 7052) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.66E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 58.45 hours (2.436 days) Half-Life from Model Lake : 772.7 hours (32.2 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.94 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0374 1.78 1000 Water 4.48 900 1000 Soil 37.6 1.8e+003 1000 Sediment 57.9 8.1e+003 0 Persistence Time: 2.3e+003 hr
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