Try beta.chemspider
1-[5,7-Dihydroxy-8-(3-methylbutanoyl)-6-(3-methyl-2-buten-1-yl)-2-oxo-2H-chromen-4-yl]propyl acetate
O=C(c2c(O)c(c(O)c\1c2OC(=O)/C=C/1C(OC(=O)C)CC)C\C=C(/C)C)CC(C)C
InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3
YOWZJSSQEMLPTC-UHFFFAOYSA-N
CSID:9692380, http://www.chemspider.com/Chemical-Structure.9692380.html (accessed 08:04, Apr 27, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.11 (Adapted Stein & Brown method) Melting Pt (deg C): 248.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 3.18E-012 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): 0.09067 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.497E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -12.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1841 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5437 (weeks-months) Biowin4 (Primary Survey Model) : 3.6732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3217 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0766 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): 4.24E-010 Pa (3.18E-012 mm Hg) Log Koa (Koawin est ): 18.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E+003 Octanol/air (Koa) model: 3.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.7393 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.145 Min Ozone Reaction: OVERALL Ozone Rate Constant = 56.650002 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 29.130 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.835E+004 Log Koc: 4.453 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 = 2.895 (BCF = 784.6) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 9.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+011 hours (5.362E+009 days) Half-Life from Model Lake : 1.404E+012 hours (5.849E+010 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.00484 0.298 1000 Water 5.07 900 1000 Soil 43.3 1.8e+003 1000 Sediment 51.6 8.1e+003 0 Persistence Time: 2.36e+003 hr
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