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Isopropyl 5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-2-furoate
CC(C)OC(=O)c1ccc(o1)COc2ccc(cc2)C(C)(C)C
InChI=1S/C19H24O4/c1-13(2)22-18(20)17-11-10-16(23-17)12-21-15-8-6-14(7-9-15)19(3,4)5/h6-11,13H,12H2,1-5H3
WRIAJZDLEAUBEU-UHFFFAOYSA-N
CSID:726262, http://www.chemspider.com/Chemical-Structure.726262.html (accessed 18:01, May 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.56 (Adapted Stein & Brown method) Melting Pt (deg C): 126.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-006 (Modified Grain method) Subcooled liquid VP: 3.42E-005 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): 0.1766 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.874E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -4.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7191 Biowin2 (Non-Linear Model) : 0.9577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3699 (weeks-months) Biowin4 (Primary Survey Model) : 3.5439 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3224 Biowin6 (MITI Non-Linear Model): 0.1362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2919 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): 0.00456 Pa (3.42E-005 mm Hg) Log Koa (Koawin est ): 10.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000658 Octanol/air (Koa) model: 0.0029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0232 Mackay model : 0.05 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.1747 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.449E+004 Log Koc: 4.389 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.437E-002 L/mol-sec Kb Half-Life at pH 8: 107.865 days Kb Half-Life at pH 7: 2.953 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.579 (BCF = 3793) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 7.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1385 hours (57.7 days) Half-Life from Model Lake : 1.526E+004 hours (635.7 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.0478 2.02 1000 Water 6.76 900 1000 Soil 44.8 1.8e+003 1000 Sediment 48.4 8.1e+003 0 Persistence Time: 1.95e+003 hr
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