Try beta.chemspider
Dimethyl 5-[(3,4,5-trimethoxybenzoyl)oxy]isophthalate
COc1cc(cc(c1OC)OC)C(=O)Oc2cc(cc(c2)C(=O)OC)C(=O)OC
InChI=1S/C20H20O9/c1-24-15-9-13(10-16(25-2)17(15)26-3)20(23)29-14-7-11(18(21)27-4)6-12(8-14)19(22)28-5/h6-10H,1-5H3
VGIYIKURXOEFNI-UHFFFAOYSA-N
CSID:1838427, http://www.chemspider.com/Chemical-Structure.1838427.html (accessed 04:05, May 27, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.37 (Adapted Stein & Brown method) Melting Pt (deg C): 177.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-009 (Modified Grain method) Subcooled liquid VP: 2.56E-007 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): 36.11 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.828E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -11.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4733 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5518 (weeks-months) Biowin4 (Primary Survey Model) : 4.1826 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1692 Biowin6 (MITI Non-Linear Model): 0.9456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0107 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): 3.41E-005 Pa (2.56E-007 mm Hg) Log Koa (Koawin est ): 13.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0879 Octanol/air (Koa) model: 9.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.4913 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.249E+004 Log Koc: 4.097 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.869E+000 L/mol-sec Kb Half-Life at pH 8: 2.797 days Kb Half-Life at pH 7: 27.966 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.014 (BCF = 10.33) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.07E+010 hours (4.46E+008 days) Half-Life from Model Lake : 1.168E+011 hours (4.865E+009 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 5.07e-006 2.87 1000 Water 19.3 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight