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(4-Nitrophenyl)[2-(6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-4H-1,3-benzoxazin-4-ylidene]acetonitrile
N#CC(=C1NC(OC2C=CC=CC=21)=C1C=CC=CC1=O)C1C=CC(=CC=1)[N+]([O-])=O
InChI=1S/C22H13N3O4/c23-13-18(14-9-11-15(12-10-14)25(27)28)21-17-6-2-4-8-20(17)29-22(24-21)16-5-1-3-7-19(16)26/h1-12,24H
NAEDGOIBLQWUEO-UHFFFAOYSA-N
CSID:5201041, http://www.chemspider.com/Chemical-Structure.5201041.html (accessed 06:36, Jun 1, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.60 (Adapted Stein & Brown method) Melting Pt (deg C): 251.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-013 (Modified Grain method) Subcooled liquid VP: 2.09E-010 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): 65.47 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.578E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -13.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8596 Biowin2 (Non-Linear Model) : 0.9312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0439 (months ) Biowin4 (Primary Survey Model) : 3.2192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1076 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4721 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): 2.79E-008 Pa (2.09E-010 mm Hg) Log Koa (Koawin est ): 16.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 4.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.0043 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.485001 E-17 cm3/molecule-sec Half-Life = 0.209 Days (at 7E11 mol/cm3) Half-Life = 5.014 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.136E+004 Log Koc: 4.617 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 = 1.217 (BCF = 16.47) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 3.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.902E+012 hours (1.209E+011 days) Half-Life from Model Lake : 3.166E+013 hours (1.319E+012 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 1.65e-005 1.28 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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