Try beta.chemspider
2-{9-[(3-Methylbutanoyl)oxy]-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl}-2-propanyl 3-methylbutanoate
CC(C)CC(=O)OC1c2c(ccc3c2oc(=O)cc3)OC1C(C)(C)OC(=O)CC(C)C
InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3
KPLBOWKEQXYXSD-UHFFFAOYSA-N
CSID:4264686, http://www.chemspider.com/Chemical-Structure.4264686.html (accessed 18:46, May 21, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.52 (Adapted Stein & Brown method) Melting Pt (deg C): 181.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-010 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 0.08308 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.700E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -9.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0131 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3982 (weeks-months) Biowin4 (Primary Survey Model) : 3.8372 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7569 Biowin6 (MITI Non-Linear Model): 0.5900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1729 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): 4.75E-006 Pa (3.56E-008 mm Hg) Log Koa (Koawin est ): 14.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.632 Octanol/air (Koa) model: 54.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7613 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.261 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.144E+005 Log Koc: 5.059 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.246 (BCF = 1762) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.378E+007 hours (3.491E+006 days) Half-Life from Model Lake : 9.139E+008 hours (3.808E+007 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.00258 3.36 1000 Water 7.61 900 1000 Soil 69.9 1.8e+003 1000 Sediment 22.5 8.1e+003 0 Persistence Time: 2.31e+003 hr
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