Try beta.chemspider
Ethyl 4-({2-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
CCOC(=O)c1ccc(cc1)Oc2c(oc3cc(ccc3c2=O)OCC=C(C)C)C
InChI=1S/C24H24O6/c1-5-27-24(26)17-6-8-18(9-7-17)30-23-16(4)29-21-14-19(28-13-12-15(2)3)10-11-20(21)22(23)25/h6-12,14H,5,13H2,1-4H3
GGSQVIUQXWFFPE-UHFFFAOYSA-N
CSID:1391140, http://www.chemspider.com/Chemical-Structure.1391140.html (accessed 05:45, Jul 8, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.97 (Adapted Stein & Brown method) Melting Pt (deg C): 219.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.03012 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024148 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 : 5.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.838E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -7.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1298 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2399 (months ) Biowin4 (Primary Survey Model) : 3.6965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7083 Biowin6 (MITI Non-Linear Model): 0.4472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1422 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 13.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 7.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.1671 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.115 Min Ozone Reaction: OVERALL Ozone Rate Constant = 71.437500 E-17 cm3/molecule-sec Half-Life = 0.016 Days (at 7E11 mol/cm3) Half-Life = 23.100 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.685E+004 Log Koc: 4.429 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec Kb Half-Life at pH 8: 202.433 days Kb Half-Life at pH 7: 5.542 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.927 (BCF = 846) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 5.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.362E+006 hours (9.841E+004 days) Half-Life from Model Lake : 2.577E+007 hours (1.074E+006 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00346 0.257 1000 Water 3.78 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 55.2 1.3e+004 0 Persistence Time: 3.46e+003 hr
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