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2-[2-(Diethylamino)ethoxy]ethyl 2-(4-isobutylphenyl)butanoate
CCC(c1ccc(cc1)CC(C)C)C(=O)OCCOCCN(CC)CC
InChI=1S/C22H37NO3/c1-6-21(20-11-9-19(10-12-20)17-18(4)5)22(24)26-16-15-25-14-13-23(7-2)8-3/h9-12,18,21H,6-8,13-17H2,1-5H3
IWCUIKPFNBGDGZ-UHFFFAOYSA-N
CSID:2285008, http://www.chemspider.com/Chemical-Structure.2285008.html (accessed 05:54, Apr 30, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.67 (Adapted Stein & Brown method) Melting Pt (deg C): 139.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-007 (Modified Grain method) Subcooled liquid VP: 5.41E-006 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): 1.433 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7439 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 : 1.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.255E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -7.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3054 Biowin2 (Non-Linear Model) : 0.0709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1228 (months ) Biowin4 (Primary Survey Model) : 3.1174 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1557 Biowin6 (MITI Non-Linear Model): 0.0548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2908 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): 0.000721 Pa (5.41E-006 mm Hg) Log Koa (Koawin est ): 12.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00416 Octanol/air (Koa) model: 1.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.25 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.7182 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.906 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.137E+004 Log Koc: 4.330 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.960E-002 L/mol-sec Kb Half-Life at pH 8: 1.120 years Kb Half-Life at pH 7: 11.204 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.413 (BCF = 2589) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.624E+005 hours (4.01E+004 days) Half-Life from Model Lake : 1.05E+007 hours (4.374E+005 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.00405 1.81 1000 Water 4.95 1.44e+003 1000 Soil 64.1 2.88e+003 1000 Sediment 31 1.3e+004 0 Persistence Time: 3.76e+003 hr
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