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4-Methyl-7-(thieno[2,3-d]pyrimidin-4-yloxy)-2H-chromen-2-one
O=C/4Oc3c(ccc(Oc1ncnc2sccc12)c3)\C(=C\4)C
InChI=1S/C16H10N2O3S/c1-9-6-14(19)21-13-7-10(2-3-11(9)13)20-15-12-4-5-22-16(12)18-8-17-15/h2-8H,1H3
YYHOTJCQBFJCPB-UHFFFAOYSA-N
CSID:7185381, http://www.chemspider.com/Chemical-Structure.7185381.html (accessed 05:46, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.03 (Adapted Stein & Brown method) Melting Pt (deg C): 207.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-010 (Modified Grain method) Subcooled liquid VP: 5.5E-008 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): 143.8 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.74 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 : 3.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -6.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9059 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5955 (weeks-months) Biowin4 (Primary Survey Model) : 3.7061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3777 Biowin6 (MITI Non-Linear Model): 0.1024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5260 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): 7.33E-006 Pa (5.5E-008 mm Hg) Log Koa (Koawin est ): 9.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.409 Octanol/air (Koa) model: 0.000269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.97 Octanol/air (Koa) model: 0.021 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 398.6700 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.317 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1516 Log Koc: 3.181 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 = 0.987 (BCF = 9.701) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 3.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.981E+005 hours (1.242E+004 days) Half-Life from Model Lake : 3.252E+006 hours (1.355E+005 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.0268 0.529 1000 Water 26.6 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.132 8.1e+003 0 Persistence Time: 903 hr
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