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2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 3,4-diethoxybenzoate
CCOc1ccc(cc1OCC)C(=O)OCC(=O)OC2CC(CCC2C(C)C)C
InChI=1S/C23H34O6/c1-6-26-19-11-9-17(13-21(19)27-7-2)23(25)28-14-22(24)29-20-12-16(5)8-10-18(20)15(3)4/h9,11,13,15-16,18,20H,6-8,10,12,14H2,1-5H3
AQRRVTTUADGEHZ-UHFFFAOYSA-N
CSID:3519292, http://www.chemspider.com/Chemical-Structure.3519292.html (accessed 01:31, May 3, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.88 (Adapted Stein & Brown method) Melting Pt (deg C): 125.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.02058 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-008 atm-m3/mole Group Method: 1.07E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.015E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -6.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1662 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4650 (weeks-months) Biowin4 (Primary Survey Model) : 3.8734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8015 Biowin6 (MITI Non-Linear Model): 0.5732 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5221 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 12.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 0.301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1915 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.212E+004 Log Koc: 4.084 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.236E+000 L/mol-sec Kb Half-Life at pH 8: 2.479 days Kb Half-Life at pH 7: 24.787 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.927 (BCF = 8459) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 2.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.787E+004 hours (2411 days) Half-Life from Model Lake : 6.315E+005 hours (2.631E+004 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.0606 6.9 1000 Water 3.64 900 1000 Soil 42 1.8e+003 1000 Sediment 54.3 8.1e+003 0 Persistence Time: 2.85e+003 hr
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