Try beta.chemspider
Butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CCCCOC(=O)CCCCCCC(=O)NCC(=O)OCCCC
InChI=1S/C18H33NO5/c1-3-5-13-23-17(21)12-10-8-7-9-11-16(20)19-15-18(22)24-14-6-4-2/h3-15H2,1-2H3,(H,19,20)
PDDNCOAKVUHGGI-UHFFFAOYSA-N
CSID:4932413, http://www.chemspider.com/Chemical-Structure.4932413.html (accessed 15:37, Jun 16, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.02 (Adapted Stein & Brown method) Melting Pt (deg C): 159.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-008 (Modified Grain method) Subcooled liquid VP: 7.32E-007 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): 1.48 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.405E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -8.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3594 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2630 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5537 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1477 Biowin6 (MITI Non-Linear Model): 0.9822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1552 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): 9.76E-005 Pa (7.32E-007 mm Hg) Log Koa (Koawin est ): 12.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0307 Octanol/air (Koa) model: 1.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.526 Mackay model : 0.711 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7589 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1721 Log Koc: 3.236 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.309E-001 L/mol-sec Kb Half-Life at pH 8: 34.745 days Kb Half-Life at pH 7: 347.454 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.601 (BCF = 39.91) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 6.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.731E+007 hours (7.211E+005 days) Half-Life from Model Lake : 1.888E+008 hours (7.866E+006 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00424 9.96 1000 Water 17.6 208 1000 Soil 79.7 416 1000 Sediment 2.67 1.87e+003 0 Persistence Time: 475 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight