3-[Dodecyl(dimethyl)ammonio]-2-hydroxy-1-propanesulfonate
CCCCCCCCCCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O
InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3
DDGPBVIAYDDWDH-UHFFFAOYSA-N
CSID:102531, http://www.chemspider.com/Chemical-Structure.102531.html (accessed 18:51, Apr 18, 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) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.25 (Adapted Stein & Brown method) Melting Pt (deg C): 272.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-018 (Modified Grain method) Subcooled liquid VP: 4.54E-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): 7.706e+004 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 593.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.225E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -19.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9552 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0710 (weeks ) Biowin4 (Primary Survey Model) : 3.9147 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4081 Biowin6 (MITI Non-Linear Model): 0.2992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1467 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): 6.05E-013 Pa (4.54E-015 mm Hg) Log Koa (Koawin est ): 18.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.96E+006 Octanol/air (Koa) model: 2.89E+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 = 49.6326 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.586 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 : 188.9 Log Koc: 2.276 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: -1.30 (estimated) Volatilization from Water: Henry LC: 1.04E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+018 hours (4.404E+016 days) Half-Life from Model Lake : 1.153E+019 hours (4.805E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.16e-006 5.17 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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