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2-(Dibutylamino)ethyl 4-{[2-(dibutylamino)ethoxy]methyl}benzoate
CCCCN(CCCC)CCOCc1ccc(cc1)C(=O)OCCN(CCCC)CCCC
InChI=1S/C28H50N2O3/c1-5-9-17-29(18-10-6-2)21-23-32-25-26-13-15-27(16-14-26)28(31)33-24-22-30(19-11-7-3)20-12-8-4/h13-16H,5-12,17-25H2,1-4H3
HQYBEQMNAAXLAR-UHFFFAOYSA-N
CSID:48941, http://www.chemspider.com/Chemical-Structure.48941.html (accessed 15:42, 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) = 6.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.56 (Adapted Stein & Brown method) Melting Pt (deg C): 203.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method) Subcooled liquid VP: 2.37E-008 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): 0.01622 log Kow used: 6.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095628 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 : 5.82E-012 atm-m3/mole Group Method: 1.73E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.137E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (KowWin est) Log Kaw used: -9.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3773 Biowin2 (Non-Linear Model) : 0.5043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9919 (weeks ) Biowin4 (Primary Survey Model) : 3.8996 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2806 Biowin6 (MITI Non-Linear Model): 0.0538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9614 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): 3.16E-006 Pa (2.37E-008 mm Hg) Log Koa (Koawin est ): 16.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.949 Octanol/air (Koa) model: 8.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.8480 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.688E+005 Log Koc: 5.886 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.785E-002 L/mol-sec Kb Half-Life at pH 8: 138.670 days Kb Half-Life at pH 7: 3.797 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.111 (BCF = 1292) log Kow used: 6.90 (estimated) Volatilization from Water: Henry LC: 1.73E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.28E+009 hours (3.033E+008 days) Half-Life from Model Lake : 7.942E+010 hours (3.309E+009 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 7.69e-005 1.06 1000 Water 3.57 360 1000 Soil 41.7 720 1000 Sediment 54.7 3.24e+003 0 Persistence Time: 1.58e+003 hr
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