Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(2R,4R,5S)-4-Hydroxy-1,2,5-trimethyl-4-(3-methylphenyl)piperidinium
Cc1cccc(c1)[C@]2(C[C@H]([NH+](C[C@@H]2C)C)C)O
InChI=1S/C15H23NO/c1-11-6-5-7-14(8-11)15(17)9-13(3)16(4)10-12(15)2/h5-8,12-13,17H,9-10H2,1-4H3/p+1/t12-,13+,15+/m0/s1
NQXBVFUTBSOOME-GZBFAFLISA-O
CSID:10071728, http://www.chemspider.com/Chemical-Structure.10071728.html (accessed 04:31, Jun 5, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.38 (Adapted Stein & Brown method) Melting Pt (deg C): 104.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-006 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 965.4 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3627.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -8.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3019 Biowin2 (Non-Linear Model) : 0.0247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1417 (months ) Biowin4 (Primary Survey Model) : 3.0011 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1406 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7263 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 10.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 0.0226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.644 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.3986 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 888.8 Log Koc: 2.949 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 = 1.544 (BCF = 34.97) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 2.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.141E+006 hours (1.725E+005 days) Half-Life from Model Lake : 4.517E+007 hours (1.882E+006 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00115 2.05 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.229 1.3e+004 0 Persistence Time: 2.6e+003 hr
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