Try beta.chemspider
(6-Hydroxy-4,4-dimethyl-6-pentadecylmorpholin-4-ium-2-yl)acetate
CCCCCCCCCCCCCCCC1(C[N+](CC(O1)CC(=O)[O-])(C)C)O
InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3
SPDGRWIGMIHIAC-UHFFFAOYSA-N
CSID:8041380, http://www.chemspider.com/Chemical-Structure.8041380.html (accessed 09:35, May 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.45 (Adapted Stein & Brown method) Melting Pt (deg C): 280.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-018 (Modified Grain method) Subcooled liquid VP: 5.72E-015 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): 1.748 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.24E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.618E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -19.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2066 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7560 (weeks ) Biowin4 (Primary Survey Model) : 3.7612 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5556 Biowin6 (MITI Non-Linear Model): 0.3742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3735 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.63E-013 Pa (5.72E-015 mm Hg) Log Koa (Koawin est ): 23.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+006 Octanol/air (Koa) model: 1.51E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3342 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 440.3 Log Koc: 2.644 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 = 1.850 (BCF = 70.79) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 7.24E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.619E+018 hours (6.744E+016 days) Half-Life from Model Lake : 1.766E+019 hours (7.357E+017 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 3.8e-006 3.01 1000 Water 15.3 360 1000 Soil 81.3 720 1000 Sediment 3.44 3.24e+003 0 Persistence Time: 808 hr
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