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5-Ethoxy-1-methyl-6-{[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]methyl}-4-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CCOC1=C(N(C(=O)NC1c2ccccc2)C)COc3ccc4c5ccccc5c(=O)oc4c3
InChI=1S/C27H24N2O5/c1-3-32-25-22(29(2)27(31)28-24(25)17-9-5-4-6-10-17)16-33-18-13-14-20-19-11-7-8-12-21(19)26(30)34-23(20)15-18/h4-15,24H,3,16H2,1-2H3,(H,28,31)
QRNCVNRTIYGTDT-UHFFFAOYSA-N
CSID:4364200, http://www.chemspider.com/Chemical-Structure.4364200.html (accessed 02:31, Jul 4, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.85 (Adapted Stein & Brown method) Melting Pt (deg C): 286.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-015 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 2.955 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.305E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1378 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3352 (weeks-months) Biowin4 (Primary Survey Model) : 3.4035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1168 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4419 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): 2.79E-010 Pa (2.09E-012 mm Hg) Log Koa (Koawin est ): 16.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+004 Octanol/air (Koa) model: 3.05E+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 = 372.4120 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.679 Min Ozone Reaction: OVERALL Ozone Rate Constant = 74.400002 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 22.181 Min 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 : 7306 Log Koc: 3.864 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 = 1.700 (BCF = 50.08) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 2.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.83E+011 hours (2.012E+010 days) Half-Life from Model Lake : 5.269E+012 hours (2.195E+011 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00675 0.241 1000 Water 16.5 900 1000 Soil 83 1.8e+003 1000 Sediment 0.492 8.1e+003 0 Persistence Time: 1.24e+003 hr
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