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N-[3-(Dodecanoylamino)propyl]-2-hydroxy-N,N-dimethyl-3-sulfo-1-propanaminium
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O
InChI=1S/C20H42N2O5S/c1-4-5-6-7-8-9-10-11-12-14-20(24)21-15-13-16-22(2,3)17-19(23)18-28(25,26)27/h19,23H,4-18H2,1-3H3,(H-,21,24,25,26,27)/p+1
IXOCGRPBILEGOX-UHFFFAOYSA-O
CSID:75660, http://www.chemspider.com/Chemical-Structure.75660.html (accessed 13:18, May 11, 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) = -2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 758.30 (Adapted Stein & Brown method) Melting Pt (deg C): 333.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-023 (Modified Grain method) Subcooled liquid VP: 1.83E-019 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): 1.06e+004 log Kow used: -2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4703.4 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 : 4.60E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.076E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.34 (KowWin est) Log Kaw used: -25.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1315 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8597 (weeks ) Biowin4 (Primary Survey Model) : 4.0176 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4221 Biowin6 (MITI Non-Linear Model): 0.2390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3692 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): 2.44E-017 Pa (1.83E-019 mm Hg) Log Koa (Koawin est ): 23.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+011 Octanol/air (Koa) model: 5.97E+010 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 = 63.7717 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.013 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 : 410.9 Log Koc: 2.614 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: -2.34 (estimated) Volatilization from Water: Henry LC: 4.6E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.62E+024 hours (1.092E+023 days) Half-Life from Model Lake : 2.858E+025 hours (1.191E+024 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 1.49e-007 4.02 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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