Try beta.chemspider
2-(Dimethylamino)ethyl palmitate
CCCCCCCCCCCCCCCC(=O)OCCN(C)C
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21(2)3/h4-19H2,1-3H3
XSKSOLBYWOVVBN-UHFFFAOYSA-N
CSID:2334520, http://www.chemspider.com/Chemical-Structure.2334520.html (accessed 21:55, Jun 15, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.87 (Adapted Stein & Brown method) Melting Pt (deg C): 110.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-006 (Modified Grain method) Subcooled liquid VP: 3.97E-005 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): 0.1007 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056034 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 : 6.10E-006 atm-m3/mole Group Method: 7.22E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.474E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -3.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6690 Biowin2 (Non-Linear Model) : 0.8867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months) Biowin4 (Primary Survey Model) : 3.5852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7885 Biowin6 (MITI Non-Linear Model): 0.8329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2075 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): 0.00529 Pa (3.97E-005 mm Hg) Log Koa (Koawin est ): 10.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000567 Octanol/air (Koa) model: 0.00877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0201 Mackay model : 0.0434 Octanol/air (Koa) model: 0.412 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6806 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.288 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.55E+004 Log Koc: 4.878 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.775E-002 L/mol-sec Kb Half-Life at pH 8: 212.511 days Kb Half-Life at pH 7: 5.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.148 (BCF = 1407) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 7.22E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 148.6 hours (6.192 days) Half-Life from Model Lake : 1773 hours (73.87 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.0397 2.58 1000 Water 2.18 900 1000 Soil 29 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight