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4-(1,3-Benzodioxol-5-yl)-1-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
c1ccc(cc1)N2C(=O)CC(C3=C2COC3=O)c4ccc5c(c4)OCO5
InChI=1S/C20H15NO5/c22-18-9-14(12-6-7-16-17(8-12)26-11-25-16)19-15(10-24-20(19)23)21(18)13-4-2-1-3-5-13/h1-8,14H,9-11H2
QNWJKMSFRBDCNG-UHFFFAOYSA-N
CSID:4086151, http://www.chemspider.com/Chemical-Structure.4086151.html (accessed 19:06, Jun 1, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.35 (Adapted Stein & Brown method) Melting Pt (deg C): 233.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.03E-009 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): 5852 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1715.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.112E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -10.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3989 Biowin2 (Non-Linear Model) : 0.4401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5178 (weeks-months) Biowin4 (Primary Survey Model) : 3.7635 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2774 Biowin6 (MITI Non-Linear Model): 0.0401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8746 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): 2.71E-007 Pa (2.03E-009 mm Hg) Log Koa (Koawin est ): 10.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 0.00357 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 361.0381 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.330 Min Ozone Reaction: OVERALL Ozone Rate Constant = 98.364998 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.777 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.72 Log Koc: 1.443 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 = 0.500 (BCF = 3.162) log Kow used: 0.03 (estimated) Volatilization from Water: Henry LC: 1.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.08E+008 hours (2.533E+007 days) Half-Life from Model Lake : 6.632E+009 hours (2.763E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0082 0.201 1000 Water 49.4 900 1000 Soil 50.5 1.8e+003 1000 Sediment 0.0958 8.1e+003 0 Persistence Time: 739 hr
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