Try beta.chemspider
4-[(4-Hydroxy-2-methoxy-3,5,6-trimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethylbenzoic acid
O=C(Oc1c(c(c(c(OC)c1C)C(=O)O)C)C)c2c(c(c(O)c(c2OC)C)C)C
InChI=1S/C22H26O7/c1-9-11(3)17(23)13(5)19(27-7)16(9)22(26)29-18-12(4)10(2)15(21(24)25)20(28-8)14(18)6/h23H,1-8H3,(H,24,25)
MUQKNNNEHVXLOL-UHFFFAOYSA-N
CSID:8962594, http://www.chemspider.com/Chemical-Structure.8962594.html (accessed 16:01, Apr 23, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.60 (Adapted Stein & Brown method) Melting Pt (deg C): 232.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-012 (Modified Grain method) Subcooled liquid VP: 2.37E-010 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): 0.254 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.877E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -14.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6146 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0289 (months ) Biowin4 (Primary Survey Model) : 3.2866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9398 Biowin6 (MITI Non-Linear Model): 0.6931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6795 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): 3.16E-008 Pa (2.37E-010 mm Hg) Log Koa (Koawin est ): 19.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.9 Octanol/air (Koa) model: 9.73E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.1352 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2809 Log Koc: 3.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.534E-001 L/mol-sec Kb Half-Life at pH 8: 52.310 days Kb Half-Life at pH 7: 1.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.909E+012 hours (2.879E+011 days) Half-Life from Model Lake : 7.537E+013 hours (3.14E+012 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 3.21e-006 1.26 1000 Water 4.3 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 4.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight