Try beta.chemspider
1-[3-(Allyloxy)phenyl]-6,7-dimethyl-2-(5-methyl-2-pyridinyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
Cc1ccc(nc1)N2C(c3c(=O)c4cc(c(cc4oc3C2=O)C)C)c5cccc(c5)OCC=C
InChI=1S/C28H24N2O4/c1-5-11-33-20-8-6-7-19(14-20)25-24-26(31)21-12-17(3)18(4)13-22(21)34-27(24)28(32)30(25)23-10-9-16(2)15-29-23/h5-10,12-15,25H,1,11H2,2-4H3
QUXZHRFLZJWRFR-UHFFFAOYSA-N
CSID:4258975, http://www.chemspider.com/Chemical-Structure.4258975.html (accessed 00:01, Jul 6, 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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.96 (Adapted Stein & Brown method) Melting Pt (deg C): 271.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.008253 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025735 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 : 3.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.164E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -14.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0224 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5675 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2238 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2623 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (Koawin est ): 20.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+003 Octanol/air (Koa) model: 2.34E+008 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 = 167.6104 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.887500 E-17 cm3/molecule-sec Half-Life = 0.166 Days (at 7E11 mol/cm3) Half-Life = 3.993 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 : 1.227E+005 Log Koc: 5.089 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 = 3.185 (BCF = 1532) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 3.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.518E+013 hours (1.466E+012 days) Half-Life from Model Lake : 3.838E+014 hours (1.599E+013 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 3.94e-006 1.11 1000 Water 1.05 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 40.2 3.89e+004 0 Persistence Time: 1.34e+004 hr
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