Try beta.chemspider
5-Ethoxy-1-methyl-6-{[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]methyl}-4-phenyl-3,4-dihydro-2(1H)-pyrimidinone
O=C2NC(c1ccccc1)C(/OCC)=C(\N2C)COc4cc3OC(=O)\C5=C(/c3cc4)CCCC5
InChI=1S/C27H28N2O5/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/h4-6,9-10,13-15,24H,3,7-8,11-12,16H2,1-2H3,(H,28,31)
NFBSJWPTDYNXLT-UHFFFAOYSA-N
CSID:4350460, http://www.chemspider.com/Chemical-Structure.4350460.html (accessed 00:16, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.79 (Adapted Stein & Brown method) Melting Pt (deg C): 285.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-015 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 0.4042 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38475 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 : 5.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.557E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -13.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6151 Biowin2 (Non-Linear Model) : 0.7625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2769 (weeks-months) Biowin4 (Primary Survey Model) : 3.4845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1170 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1707 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): 3.16E-010 Pa (2.37E-012 mm Hg) Log Koa (Koawin est ): 17.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E+003 Octanol/air (Koa) model: 1.29E+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 = 228.9827 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1153.424927 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.431 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 : 3.347E+004 Log Koc: 4.525 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 = 2.456 (BCF = 285.6) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 5.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.148E+012 hours (8.949E+010 days) Half-Life from Model Lake : 2.343E+013 hours (9.763E+011 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.000775 0.0233 1000 Water 15.4 900 1000 Soil 80 1.8e+003 1000 Sediment 4.6 8.1e+003 0 Persistence Time: 1.23e+003 hr
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