Try beta.chemspider
1,3-Phenylene bis(3,4-dimethoxybenzoate)
COc1ccc(cc1OC)C(=O)Oc2cccc(c2)OC(=O)c3ccc(c(c3)OC)OC
InChI=1S/C24H22O8/c1-27-19-10-8-15(12-21(19)29-3)23(25)31-17-6-5-7-18(14-17)32-24(26)16-9-11-20(28-2)22(13-16)30-4/h5-14H,1-4H3
NAWSYXCLMHJHEC-UHFFFAOYSA-N
CSID:1506779, http://www.chemspider.com/Chemical-Structure.1506779.html (accessed 14:33, Jun 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.20 (Adapted Stein & Brown method) Melting Pt (deg C): 200.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.593 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.296E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4148 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2782 (weeks-months) Biowin4 (Primary Survey Model) : 3.9816 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9600 Biowin6 (MITI Non-Linear Model): 0.7910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6193 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 14.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 189 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3057 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.265 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.935E+004 Log Koc: 4.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.116E+000 L/mol-sec Kb Half-Life at pH 8: 2.575 days Kb Half-Life at pH 7: 25.746 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.431 (BCF = 270) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 3.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.278E+009 hours (1.366E+008 days) Half-Life from Model Lake : 3.576E+010 hours (1.49E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000189 6.53 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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