Try beta.chemspider
Isobutyl ({3-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-chromen-7-yl}oxy)acetate
CC(C)COC(=O)COc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)C(C)(C)C
InChI=1S/C25H28O6/c1-16(2)13-30-23(26)15-28-19-10-11-20-21(12-19)29-14-22(24(20)27)31-18-8-6-17(7-9-18)25(3,4)5/h6-12,14,16H,13,15H2,1-5H3
BKQWGUVHNTZAMU-UHFFFAOYSA-N
CSID:999848, http://www.chemspider.com/Chemical-Structure.999848.html (accessed 03:21, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.57 (Adapted Stein & Brown method) Melting Pt (deg C): 216.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 1.77E-008 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): 0.0171 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.292E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9383 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9923 (months ) Biowin4 (Primary Survey Model) : 3.5200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6780 Biowin6 (MITI Non-Linear Model): 0.4118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4374 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): 2.36E-006 Pa (1.77E-008 mm Hg) Log Koa (Koawin est ): 13.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27 Octanol/air (Koa) model: 4.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.2419 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.627E+004 Log Koc: 4.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.292E+000 L/mol-sec Kb Half-Life at pH 8: 3.499 days Kb Half-Life at pH 7: 34.993 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.059 (BCF = 1145) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.022E+006 hours (4.26E+004 days) Half-Life from Model Lake : 1.115E+007 hours (4.647E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0107 0.923 1000 Water 3.08 1.44e+003 1000 Soil 38.7 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 3.8e+003 hr
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