Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(4R)-6-Ethoxy-1,1,2,2,4-pentamethyl-1,2,3,4-tetrahydroquinolinium
CCOc1ccc2c(c1)[C@@H](CC([N+]2(C)C)(C)C)C
InChI=1S/C16H26NO/c1-7-18-13-8-9-15-14(10-13)12(2)11-16(3,4)17(15,5)6/h8-10,12H,7,11H2,1-6H3/q+1/t12-/m1/s1
GCCCSVLKJMKBDF-GFCCVEGCSA-N
CSID:1868860, http://www.chemspider.com/Chemical-Structure.1868860.html (accessed 18:32, May 21, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.40 (Adapted Stein & Brown method) Melting Pt (deg C): 195.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-009 (Modified Grain method) Subcooled liquid VP: 2.28E-007 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): 9453 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -10.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0980 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4295 (weeks-months) Biowin4 (Primary Survey Model) : 3.3262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1356 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9457 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): 3.04E-005 Pa (2.28E-007 mm Hg) Log Koa (Koawin est ): 10.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0987 Octanol/air (Koa) model: 0.0118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.781 Mackay model : 0.888 Octanol/air (Koa) model: 0.485 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.1466 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.302 Hrs Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1134 Log Koc: 3.055 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 = 0.500 (BCF = 3.162) log Kow used: 0.48 (estimated) Volatilization from Water: Henry LC: 1.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.992E+008 hours (2.497E+007 days) Half-Life from Model Lake : 6.537E+009 hours (2.724E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000127 0.893 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 998 hr
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