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- Charge
- 1 of 1 defined stereocentres
(2R)-1-(1H-Indol-3-ylmethyl)-2-methylpiperidinium
c1cccc2c1c(cn2)C[NH+]3[C@H](C)CCCC3
InChI=1S/C15H20N2/c1-12-6-4-5-9-17(12)11-13-10-16-15-8-3-2-7-14(13)15/h2-3,7-8,10,12,16H,4-6,9,11H2,1H3/p+1/t12-/m1/s1
YUGZVPKKTDKFMZ-GFCCVEGCSA-O
CSID:5303750, http://www.chemspider.com/Chemical-Structure.5303750.html (accessed 12:01, Apr 23, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.24 (Adapted Stein & Brown method) Melting Pt (deg C): 129.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-006 (Modified Grain method) Subcooled liquid VP: 4.59E-005 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): 551.2 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 122.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.262E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -7.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4336 Biowin2 (Non-Linear Model) : 0.0790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4398 (weeks-months) Biowin4 (Primary Survey Model) : 3.2303 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0252 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2434 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): 0.00612 Pa (4.59E-005 mm Hg) Log Koa (Koawin est ): 10.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00049 Octanol/air (Koa) model: 0.0153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0174 Mackay model : 0.0377 Octanol/air (Koa) model: 0.551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.9683 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.686 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.866E+004 Log Koc: 4.687 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 = 1.788 (BCF = 61.31) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 6.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332E+006 hours (5.552E+004 days) Half-Life from Model Lake : 1.454E+007 hours (6.056E+005 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.00449 0.823 1000 Water 12.9 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.66e+003 hr
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