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2-(Trimethylsilyl)ethyl 2,4-dihydroxy-6-methylbenzoate
O=C(OCC[Si](C)(C)C)c1c(cc(O)cc1O)C
InChI=1S/C13H20O4Si/c1-9-7-10(14)8-11(15)12(9)13(16)17-5-6-18(2,3)4/h7-8,14-15H,5-6H2,1-4H3
YNRDQDCEOYORKF-UHFFFAOYSA-N
CSID:9589401, http://www.chemspider.com/Chemical-Structure.9589401.html (accessed 00:43, May 6, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.29 (Adapted Stein & Brown method) Melting Pt (deg C): 133.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-007 (Modified Grain method) Subcooled liquid VP: 4.67E-006 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): 3.467 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.830E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -7.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0802 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7842 (weeks ) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5438 Biowin6 (MITI Non-Linear Model): 0.4171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4200 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000623 Pa (4.67E-006 mm Hg) Log Koa (Koawin est ): 12.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00482 Octanol/air (Koa) model: 0.324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.278 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.9666 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4752 Log Koc: 3.677 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.012E-003 L/mol-sec Kb Half-Life at pH 8: 3.653 years Kb Half-Life at pH 7: 36.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.187 (BCF = 1538) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.611E+005 hours (1.921E+004 days) Half-Life from Model Lake : 5.031E+006 hours (2.096E+005 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.0271 1.26 1000 Water 13.8 360 1000 Soil 68.5 720 1000 Sediment 17.6 3.24e+003 0 Persistence Time: 795 hr
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