Try beta.chemspider
4-{[1-(4-Hydroxyphenyl)-2-propanyl](propyl)amino}butyl 3,4,5-trimethoxybenzoate
CCCN(CCCCOC(=O)c1cc(c(c(c1)OC)OC)OC)C(C)Cc2ccc(cc2)O
InChI=1S/C26H37NO6/c1-6-13-27(19(2)16-20-9-11-22(28)12-10-20)14-7-8-15-33-26(29)21-17-23(30-3)25(32-5)24(18-21)31-4/h9-12,17-19,28H,6-8,13-16H2,1-5H3
KHZZXGBGQOVJAO-UHFFFAOYSA-N
CSID:2313138, http://www.chemspider.com/Chemical-Structure.2313138.html (accessed 02:47, May 22, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.54 (Adapted Stein & Brown method) Melting Pt (deg C): 228.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-012 (Modified Grain method) Subcooled liquid VP: 3.97E-010 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): 3.189 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.873E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -14.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0639 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8761 (months ) Biowin4 (Primary Survey Model) : 3.3281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4952 Biowin6 (MITI Non-Linear Model): 0.1812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5543 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): 5.29E-008 Pa (3.97E-010 mm Hg) Log Koa (Koawin est ): 18.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.7 Octanol/air (Koa) model: 2.24E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.4520 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.329E+006 Log Koc: 6.124 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 = 3.084 (BCF = 1214) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.758E+012 hours (2.399E+011 days) Half-Life from Model Lake : 6.281E+013 hours (2.617E+012 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 2.96e-006 1.24 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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