Try beta.chemspider
6-Methyl-2-(1-naphthyl)-4H-thieno[2,3-d][1,3]oxazin-4-one
Cc1cc2c(s1)nc(oc2=O)c3cccc4c3cccc4
InChI=1S/C17H11NO2S/c1-10-9-14-16(21-10)18-15(20-17(14)19)13-8-4-6-11-5-2-3-7-12(11)13/h2-9H,1H3
PXNUGROUEJRSQG-UHFFFAOYSA-N
CSID:1555080, http://www.chemspider.com/Chemical-Structure.1555080.html (accessed 13:35, Jun 2, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.01 (Adapted Stein & Brown method) Melting Pt (deg C): 199.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-009 (Modified Grain method) Subcooled liquid VP: 1.31E-007 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): 8.069 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.945E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -4.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7821 Biowin2 (Non-Linear Model) : 0.9490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6911 (weeks-months) Biowin4 (Primary Survey Model) : 3.6535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2473 Biowin6 (MITI Non-Linear Model): 0.0686 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1868 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): 1.75E-005 Pa (1.31E-007 mm Hg) Log Koa (Koawin est ): 8.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.172 Octanol/air (Koa) model: 2.88E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.861 Mackay model : 0.932 Octanol/air (Koa) model: 0.0023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.9236 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.402E+004 Log Koc: 4.532 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 = 2.204 (BCF = 160) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.23E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 817 hours (34.04 days) Half-Life from Model Lake : 9056 hours (377.3 days) Removal In Wastewater Treatment: Total removal: 20.82 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.51 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0661 1.65 1000 Water 16.9 900 1000 Soil 80.7 1.8e+003 1000 Sediment 2.32 8.1e+003 0 Persistence Time: 1.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight