Try beta.chemspider
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl 2-methoxybenzoate
CCCc1cc2c(cc1OC(=O)c3ccccc3OC)oc(c(c2=O)c4ccc5c(c4)OCCO5)C
InChI=1S/C29H26O7/c1-4-7-18-14-21-25(16-24(18)36-29(31)20-8-5-6-9-22(20)32-3)35-17(2)27(28(21)30)19-10-11-23-26(15-19)34-13-12-33-23/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
UVDLEXYXPWUCGP-UHFFFAOYSA-N
CSID:1295256, http://www.chemspider.com/Chemical-Structure.1295256.html (accessed 20:25, May 16, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.51 (Adapted Stein & Brown method) Melting Pt (deg C): 261.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-013 (Modified Grain method) Subcooled liquid VP: 5.3E-011 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): 0.02212 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064144 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 : 1.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.907E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3207 Biowin2 (Non-Linear Model) : 0.1132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0333 (months ) Biowin4 (Primary Survey Model) : 3.4188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2219 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9101 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): 7.07E-009 Pa (5.3E-011 mm Hg) Log Koa (Koawin est ): 15.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 425 Octanol/air (Koa) model: 1.08E+003 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 = 327.8988 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.486 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.872499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.530 Hrs 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 : 2173 Log Koc: 3.337 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.229E+000 L/mol-sec Kb Half-Life at pH 8: 3.598 days Kb Half-Life at pH 7: 35.982 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.604 (BCF = 402.1) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 1.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.71E+008 hours (4.046E+007 days) Half-Life from Model Lake : 1.059E+010 hours (4.414E+008 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.00947 0.598 1000 Water 6.08 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 41.2 1.3e+004 0 Persistence Time: 2.79e+003 hr
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