Try beta.chemspider
- 1 of 1 defined stereocentres
Ethyl (2R)-2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate
CCOC(=O)[C@@H](C)Oc1ccc2c(c1)oc(c(c2=O)c3ccc4c(c3)OCCO4)C
InChI=1S/C23H22O7/c1-4-26-23(25)14(3)29-16-6-7-17-19(12-16)30-13(2)21(22(17)24)15-5-8-18-20(11-15)28-10-9-27-18/h5-8,11-12,14H,4,9-10H2,1-3H3/t14-/m1/s1
XRNIVHHOWLIVPO-CQSZACIVSA-N
CSID:1264918, http://www.chemspider.com/Chemical-Structure.1264918.html (accessed 14:37, Jun 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.37 (Adapted Stein & Brown method) Melting Pt (deg C): 219.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-011 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 4.423 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.555 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 : 8.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.219E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -9.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3023 Biowin2 (Non-Linear Model) : 0.1744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2763 (weeks-months) Biowin4 (Primary Survey Model) : 3.5971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4286 Biowin6 (MITI Non-Linear Model): 0.0907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6679 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): 1.59E-006 Pa (1.19E-008 mm Hg) Log Koa (Koawin est ): 12.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89 Octanol/air (Koa) model: 1.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 455.9698 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.890 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.874998 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.449 Min Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.79 Log Koc: 1.731 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.196E-001 L/mol-sec Kb Half-Life at pH 8: 67.063 days Kb Half-Life at pH 7: 1.836 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.963 (BCF = 9.174) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 8.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.394E+008 hours (5.808E+006 days) Half-Life from Model Lake : 1.521E+009 hours (6.336E+007 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.00481 0.345 1000 Water 14.1 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.568 8.1e+003 0 Persistence Time: 1.48e+003 hr
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