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1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate
CCCCCC(CC(CCc1ccc(c(c1)OC)OC)OC(=O)C)OC(=O)C
InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3
QCJKXQWAFFZFLJ-UHFFFAOYSA-N
CSID:4477910, http://www.chemspider.com/Chemical-Structure.4477910.html (accessed 18:22, May 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.84 (Adapted Stein & Brown method) Melting Pt (deg C): 96.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-007 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 0.06157 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-009 atm-m3/mole Group Method: 3.54E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.219E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -7.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3350 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7150 (weeks-months) Biowin4 (Primary Survey Model) : 4.0913 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7826 Biowin6 (MITI Non-Linear Model): 0.7997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2364 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): 0.000407 Pa (3.05E-006 mm Hg) Log Koa (Koawin est ): 12.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00738 Octanol/air (Koa) model: 1.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.21 Mackay model : 0.371 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.8868 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6885 Log Koc: 3.838 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.138E-002 L/mol-sec Kb Half-Life at pH 8: 130.693 days Kb Half-Life at pH 7: 3.578 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.565 (BCF = 367.6) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 3.54E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.285E+004 hours (1369 days) Half-Life from Model Lake : 3.586E+005 hours (1.494E+004 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.0615 3.84 1000 Water 6.4 900 1000 Soil 49.4 1.8e+003 1000 Sediment 44.1 8.1e+003 0 Persistence Time: 2.14e+003 hr
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