6,7-Dihydro-9H-[1,3]oxazolo[3,2-a]thieno[3,2-d]pyrimidin-9-one
c1csc2c1nc3n(c2=O)CCO3
InChI=1S/C8H6N2O2S/c11-7-6-5(1-4-13-6)9-8-10(7)2-3-12-8/h1,4H,2-3H2
BJAJDJDODCWPNS-UHFFFAOYSA-N
CSID:115046, http://www.chemspider.com/Chemical-Structure.115046.html (accessed 16:38, Apr 19, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.26 (Adapted Stein & Brown method) Melting Pt (deg C): 141.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-006 (Modified Grain method) Subcooled liquid VP: 0.00011 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): 4455 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4131e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.204E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -10.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8652 Biowin2 (Non-Linear Model) : 0.9499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7158 (weeks-months) Biowin4 (Primary Survey Model) : 3.7730 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3128 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1189 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): 0.0147 Pa (0.00011 mm Hg) Log Koa (Koawin est ): 10.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000205 Octanol/air (Koa) model: 0.00815 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00733 Mackay model : 0.0161 Octanol/air (Koa) model: 0.395 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.3379 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.453 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.13 Log Koc: 1.464 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: -0.34 (estimated) Volatilization from Water: Henry LC: 3.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.421E+009 hours (1.009E+008 days) Half-Life from Model Lake : 2.641E+010 hours (1.101E+009 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 4.75e-006 2.8 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 977 hr
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