Try beta.chemspider
4-[(2-Phenylethyl)(propyl)amino]butyl 3,4,5-trimethoxybenzoate
CCCN(CCCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CCc2ccccc2
InChI=1S/C25H35NO5/c1-5-14-26(16-13-20-11-7-6-8-12-20)15-9-10-17-31-25(27)21-18-22(28-2)24(30-4)23(19-21)29-3/h6-8,11-12,18-19H,5,9-10,13-17H2,1-4H3
CAJWCUIZKCBDDS-UHFFFAOYSA-N
CSID:2313130, http://www.chemspider.com/Chemical-Structure.2313130.html (accessed 02:42, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.10 (Adapted Stein & Brown method) Melting Pt (deg C): 206.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 1.147 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032285 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 : 1.57E-012 atm-m3/mole Group Method: 4.06E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.158E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0905 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9081 (months ) Biowin4 (Primary Survey Model) : 3.3367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6282 Biowin6 (MITI Non-Linear Model): 0.3775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2408 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): 4.87E-006 Pa (3.65E-008 mm Hg) Log Koa (Koawin est ): 15.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.616 Octanol/air (Koa) model: 366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.8790 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.964E+005 Log Koc: 5.696 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.073E-001 L/mol-sec Kb Half-Life at pH 8: 74.745 days Kb Half-Life at pH 7: 2.046 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.132 (BCF = 135.6) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.989E+006 hours (1.245E+005 days) Half-Life from Model Lake : 3.261E+007 hours (1.359E+006 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.02 1.62 1000 Water 7.88 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 23 1.3e+004 0 Persistence Time: 2.58e+003 hr
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