Try beta.chemspider
2-(1,3-Benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCCOc1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccc6c(c5)OCO6
InChI=1S/C28H23NO6/c1-2-13-32-19-10-8-18(9-11-19)25-24-26(30)20-5-3-4-6-21(20)35-27(24)28(31)29(25)15-17-7-12-22-23(14-17)34-16-33-22/h3-12,14,25H,2,13,15-16H2,1H3
DXRHABPDXLCECF-UHFFFAOYSA-N
CSID:4239590, http://www.chemspider.com/Chemical-Structure.4239590.html (accessed 07:10, Jun 17, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.19 (Adapted Stein & Brown method) Melting Pt (deg C): 278.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-014 (Modified Grain method) Subcooled liquid VP: 6.5E-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): 1.13 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.686E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -14.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3101 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9514 (months ) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1961 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3547 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): 8.67E-010 Pa (6.5E-012 mm Hg) Log Koa (Koawin est ): 17.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+003 Octanol/air (Koa) model: 1.12E+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 = 367.0948 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.979 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.327499 E-17 cm3/molecule-sec Half-Life = 0.075 Days (at 7E11 mol/cm3) Half-Life = 1.794 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 : 2485 Log Koc: 3.395 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 = 1.162 (BCF = 14.51) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.73E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.333E+012 hours (3.055E+011 days) Half-Life from Model Lake : 8E+013 hours (3.333E+012 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.000223 0.503 1000 Water 9.26 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.817 1.3e+004 0 Persistence Time: 2.8e+003 hr
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