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4-Isopropylphenyl 3,4-dimethoxybenzoate
CC(C)c1ccc(cc1)OC(=O)c2ccc(c(c2)OC)OC
InChI=1S/C18H20O4/c1-12(2)13-5-8-15(9-6-13)22-18(19)14-7-10-16(20-3)17(11-14)21-4/h5-12H,1-4H3
PTBSXAOPQRDDOU-UHFFFAOYSA-N
CSID:592275, http://www.chemspider.com/Chemical-Structure.592275.html (accessed 17:08, May 21, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.54 (Adapted Stein & Brown method) Melting Pt (deg C): 134.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-006 (Modified Grain method) Subcooled liquid VP: 2.08E-005 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): 3.519 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.876E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -5.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0972 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4845 (weeks-months) Biowin4 (Primary Survey Model) : 3.7291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6022 Biowin6 (MITI Non-Linear Model): 0.5318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2963 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): 0.00277 Pa (2.08E-005 mm Hg) Log Koa (Koawin est ): 9.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00108 Octanol/air (Koa) model: 0.000971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0376 Mackay model : 0.0796 Octanol/air (Koa) model: 0.072 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.2882 E-12 cm3/molecule-sec Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4319 Log Koc: 3.635 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.968E-001 L/mol-sec Kb Half-Life at pH 8: 16.147 days Kb Half-Life at pH 7: 161.466 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.492 (BCF = 310.7) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 8.73E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+004 hours (484.4 days) Half-Life from Model Lake : 1.27E+005 hours (5290 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.236 10.6 1000 Water 14.3 900 1000 Soil 80.7 1.8e+003 1000 Sediment 4.79 8.1e+003 0 Persistence Time: 1.34e+003 hr
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