- 1 of 1 defined stereocentres
Dodecyl N,N-dimethyl-L-alaninate
CCCCCCCCCCCCOC(=O)[C@H](C)N(C)C
InChI=1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/t16-/m0/s1
HSMMSDWNEJLVRY-INIZCTEOSA-N
CSID:20084737, http://www.chemspider.com/Chemical-Structure.20084737.html (accessed 01:10, Mar 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.26 (Adapted Stein & Brown method) Melting Pt (deg C): 73.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000142 (Modified Grain method) Subcooled liquid VP: 0.000407 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): 3.721 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -2.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6890 Biowin2 (Non-Linear Model) : 0.9343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7521 (weeks ) Biowin4 (Primary Survey Model) : 3.6459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6163 Biowin6 (MITI Non-Linear Model): 0.6441 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5829 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): 0.0543 Pa (0.000407 mm Hg) Log Koa (Koawin est ): 8.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E-005 Octanol/air (Koa) model: 2.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00199 Mackay model : 0.0044 Octanol/air (Koa) model: 0.00231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.1615 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0032 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.101E+004 Log Koc: 4.042 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.652E-002 L/mol-sec Kb Half-Life at pH 8: 1.329 years Kb Half-Life at pH 7: 13.292 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.457 (BCF = 286.5) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 5.2E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.75 hours Half-Life from Model Lake : 368 hours (15.33 days) Removal In Wastewater Treatment: Total removal: 86.94 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.99 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.219 2.85 1000 Water 13 360 1000 Soil 52.8 720 1000 Sediment 34 3.24e+003 0 Persistence Time: 656 hr
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