Try beta.chemspider
Bis(2-methyl-2-propanyl) 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
CCOc1cc(ccc1O)C2C(C(=O)CC(C2C(=O)OC(C)(C)C)(C)O)C(=O)OC(C)(C)C
InChI=1S/C25H36O8/c1-9-31-17-12-14(10-11-15(17)26)18-19(21(28)32-23(2,3)4)16(27)13-25(8,30)20(18)22(29)33-24(5,6)7/h10-12,18-20,26,30H,9,13H2,1-8H3
QUIVIEMPYZHWBY-UHFFFAOYSA-N
CSID:4275787, http://www.chemspider.com/Chemical-Structure.4275787.html (accessed 21:10, Apr 25, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.21 (Adapted Stein & Brown method) Melting Pt (deg C): 222.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-013 (Modified Grain method) Subcooled liquid VP: 3.89E-011 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): 7.657 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 379.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.363E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -17.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6322 Biowin2 (Non-Linear Model) : 0.9360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7175 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2011 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7098 Biowin6 (MITI Non-Linear Model): 0.2756 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9754 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): 5.19E-009 Pa (3.89E-011 mm Hg) Log Koa (Koawin est ): 20.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 578 Octanol/air (Koa) model: 1.75E+008 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 = 58.4298 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.197 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 : 357 Log Koc: 2.553 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.244E-005 L/mol-sec Kb Half-Life at pH 8: 1765.257 years Kb Half-Life at pH 7: 1.765E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.741 (BCF = 55.05) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 5.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.484E+016 hours (1.035E+015 days) Half-Life from Model Lake : 2.71E+017 hours (1.129E+016 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 3.34e-009 4.39 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight