Try beta.chemspider
Bis(2-methyl-2-propanyl) 3-(2,4,6-trimethoxyphenyl)-1,2-oxazole-4,5-dicarboxylate
CC(C)(C)OC(=O)c1c(noc1C(=O)OC(C)(C)C)c2c(cc(cc2OC)OC)OC
InChI=1S/C22H29NO8/c1-21(2,3)29-19(24)16-17(23-31-18(16)20(25)30-22(4,5)6)15-13(27-8)10-12(26-7)11-14(15)28-9/h10-11H,1-9H3
MZUMHRRIBLWEIC-UHFFFAOYSA-N
CSID:858387, http://www.chemspider.com/Chemical-Structure.858387.html (accessed 09:57, Jun 12, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.40 (Adapted Stein & Brown method) Melting Pt (deg C): 189.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.342 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.901 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.093E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -11.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9165 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9186 (months ) Biowin4 (Primary Survey Model) : 3.6018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8451 Biowin6 (MITI Non-Linear Model): 0.5069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1384 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 15.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4925 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.122E+004 Log Koc: 4.327 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.881E-002 L/mol-sec Kb Half-Life at pH 8: 278.453 days Kb Half-Life at pH 7: 7.624 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.664 (BCF = 461) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.96E+009 hours (2.483E+008 days) Half-Life from Model Lake : 6.502E+010 hours (2.709E+009 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 7.32e-006 1.26 1000 Water 7.94 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 5.78 1.3e+004 0 Persistence Time: 3.04e+003 hr
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