Try beta.chemspider
2-(4,4-Diphenyl-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-4-nitrophenol
c1ccc(cc1)C2(c3ccccc3NC(O2)c4cc(ccc4O)[N+](=O)[O-])c5ccccc5
InChI=1S/C26H20N2O4/c29-24-16-15-20(28(30)31)17-21(24)25-27-23-14-8-7-13-22(23)26(32-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25,27,29H
HECOOGIMGIPIGR-UHFFFAOYSA-N
CSID:3486750, http://www.chemspider.com/Chemical-Structure.3486750.html (accessed 09:27, May 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.28 (Adapted Stein & Brown method) Melting Pt (deg C): 255.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-014 (Modified Grain method) Subcooled liquid VP: 1.02E-011 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): 0.07428 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -14.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1526 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8362 (months ) Biowin4 (Primary Survey Model) : 2.9049 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6326 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3194 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): 1.36E-009 Pa (1.02E-011 mm Hg) Log Koa (Koawin est ): 20.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+003 Octanol/air (Koa) model: 6.17E+007 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 = 174.9753 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.308E+006 Log Koc: 6.117 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 = 3.847 (BCF = 7028) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 7.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.56E+013 hours (6.502E+011 days) Half-Life from Model Lake : 1.702E+014 hours (7.093E+012 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 3.14e-005 1.47 1000 Water 2.65 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 45.3 1.3e+004 0 Persistence Time: 5.05e+003 hr
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