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Dimethyl 2,2'-[(4-hexyl-1,3-phenylene)bis(oxy)]diacetate
CCCCCCc1ccc(cc1OCC(=O)OC)OCC(=O)OC
InChI=1S/C18H26O6/c1-4-5-6-7-8-14-9-10-15(23-12-17(19)21-2)11-16(14)24-13-18(20)22-3/h9-11H,4-8,12-13H2,1-3H3
IUFKEOHASUWSDQ-UHFFFAOYSA-N
CSID:2794073, http://www.chemspider.com/Chemical-Structure.2794073.html (accessed 23:35, Apr 26, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.42 (Adapted Stein & Brown method) Melting Pt (deg C): 80.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-006 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 1.745 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-008 atm-m3/mole Group Method: 1.12E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.419E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -6.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3617 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8390 (weeks ) Biowin4 (Primary Survey Model) : 4.1722 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0500 Biowin6 (MITI Non-Linear Model): 0.9595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7272 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00249 Pa (1.87E-005 mm Hg) Log Koa (Koawin est ): 10.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.00428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0416 Mackay model : 0.0878 Octanol/air (Koa) model: 0.255 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.6717 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771.6 Log Koc: 2.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.905E+000 L/mol-sec Kb Half-Life at pH 8: 21.620 hours Kb Half-Life at pH 7: 9.008 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.564 (BCF = 366.3) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.414E+004 hours (1839 days) Half-Life from Model Lake : 4.817E+005 hours (2.007E+004 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.0925 1.22 1000 Water 21.5 360 1000 Soil 73.8 720 1000 Sediment 4.62 3.24e+003 0 Persistence Time: 531 hr
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