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- 1 of 1 defined stereocentres
(3R)-3-Methyl-1-(pentamethylbenzyl)piperidinium
c1(c(c(c(c(c1C)C)C)C)C)C[NH+]2CCC[C@@H](C)C2
InChI=1S/C18H29N/c1-12-8-7-9-19(10-12)11-18-16(5)14(3)13(2)15(4)17(18)6/h12H,7-11H2,1-6H3/p+1/t12-/m1/s1
QSFWKRLFDMVZAV-GFCCVEGCSA-O
CSID:5525115, http://www.chemspider.com/Chemical-Structure.5525115.html (accessed 05:09, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.38 (Adapted Stein & Brown method) Melting Pt (deg C): 112.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000179 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): 0.9596 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.751E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -3.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6921 Biowin2 (Non-Linear Model) : 0.4968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9968 (months ) Biowin4 (Primary Survey Model) : 2.8428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0989 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6251 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): 0.0239 Pa (0.000179 mm Hg) Log Koa (Koawin est ): 9.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 0.00165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00452 Mackay model : 0.00996 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.1753 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.78E+004 Log Koc: 4.990 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 = 4.121 (BCF = 1.322e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 6.61E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 144.3 hours (6.013 days) Half-Life from Model Lake : 1709 hours (71.22 days) Removal In Wastewater Treatment: Total removal: 93.00 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.018 1.54 1000 Water 2.35 1.44e+003 1000 Soil 34.1 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.06e+003 hr
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