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3-Carboxy-2-[(2-hexyldecanoyl)oxy]-N,N,N-trimethyl-1-propanaminium
CCCCCCCCC(CCCCCC)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI=1S/C23H45NO4/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)23(27)28-21(18-22(25)26)19-24(3,4)5/h20-21H,6-19H2,1-5H3/p+1
VDPDXIANFQVAQT-UHFFFAOYSA-O
CSID:17349514, http://www.chemspider.com/Chemical-Structure.17349514.html (accessed 07:24, May 29, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.00 (Adapted Stein & Brown method) Melting Pt (deg C): 265.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-014 (Modified Grain method) Subcooled liquid VP: 3.37E-011 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): 19.72 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-cationic-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.085E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -15.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0205 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4153 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4224 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6284 Biowin6 (MITI Non-Linear Model): 0.6696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2442 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): 4.49E-009 Pa (3.37E-011 mm Hg) Log Koa (Koawin est ): 18.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 668 Octanol/air (Koa) model: 9.14E+005 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 = 38.2286 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.357 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 : 1.203E+004 Log Koc: 4.080 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.108E-003 L/mol-sec Kb Half-Life at pH 8: 19.819 years Kb Half-Life at pH 7: 198.195 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.850 (BCF = 70.79) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 6.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.703E+014 hours (7.097E+012 days) Half-Life from Model Lake : 1.858E+015 hours (7.742E+013 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 9.82e-006 6.72 1000 Water 18.7 208 1000 Soil 81 416 1000 Sediment 0.244 1.87e+003 0 Persistence Time: 463 hr
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