Try beta.chemspider
- Double-bond stereo
(3E)-3-[2-(5-Methyl-2-furyl)-2-oxoethylidene]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one
Cc1ccc(o1)C(=O)/C=C/2\C(=O)Oc3cc(ccc3N2)[N+](=O)[O-]
InChI=1S/C15H10N2O6/c1-8-2-5-13(22-8)12(18)7-11-15(19)23-14-6-9(17(20)21)3-4-10(14)16-11/h2-7,16H,1H3/b11-7+
AOJBUXZFVDBKEG-YRNVUSSQSA-N
CSID:4503697, http://www.chemspider.com/Chemical-Structure.4503697.html (accessed 23:03, Jun 15, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.03 (Adapted Stein & Brown method) Melting Pt (deg C): 209.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-010 (Modified Grain method) Subcooled liquid VP: 3.88E-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): 2681 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 366.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.540E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -11.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2948 Biowin2 (Non-Linear Model) : 0.1590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2430 (months ) Biowin4 (Primary Survey Model) : 3.3158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0178 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7983 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): 5.17E-006 Pa (3.88E-008 mm Hg) Log Koa (Koawin est ): 11.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.58 Octanol/air (Koa) model: 0.0743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.8209 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.202 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 223.1 Log Koc: 2.349 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: 0.22 (estimated) Volatilization from Water: Henry LC: 1.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.746E+009 hours (3.227E+008 days) Half-Life from Model Lake : 8.45E+010 hours (3.521E+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 5e-005 2.37 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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