Try beta.chemspider
2-(2-Furyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate
CC(=O)Oc1ccc2c(c1)c(=O)oc(n2)c3ccco3
InChI=1S/C14H9NO5/c1-8(16)19-9-4-5-11-10(7-9)14(17)20-13(15-11)12-3-2-6-18-12/h2-7H,1H3
YMSZOEWYXREGFF-UHFFFAOYSA-N
CSID:606105, http://www.chemspider.com/Chemical-Structure.606105.html (accessed 17:44, May 21, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.95 (Adapted Stein & Brown method) Melting Pt (deg C): 159.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method) Subcooled liquid VP: 3.03E-006 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): 2472 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1128.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.819E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -6.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9668 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8802 (weeks ) Biowin4 (Primary Survey Model) : 3.9143 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6424 Biowin6 (MITI Non-Linear Model): 0.5813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5276 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000404 Pa (3.03E-006 mm Hg) Log Koa (Koawin est ): 7.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00743 Octanol/air (Koa) model: 2.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.211 Mackay model : 0.373 Octanol/air (Koa) model: 0.00194 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.1987 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.292 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1339 Log Koc: 3.127 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 = 0.077 (BCF = 1.194) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811E+005 hours (1.588E+004 days) Half-Life from Model Lake : 4.158E+006 hours (1.732E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0619 2.85 1000 Water 36 360 1000 Soil 63.9 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 548 hr
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