7-Amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one
Cc1cc(cc(c1c2c(c3c(cc2N)oc-4cc(=O)cc(c4n3)C)C)O)O
InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3
NNZHGEUZKBYASA-UHFFFAOYSA-N
CSID:4215013, http://www.chemspider.com/Chemical-Structure.4215013.html (accessed 23:07, Mar 28, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.28 (Adapted Stein & Brown method) Melting Pt (deg C): 251.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-015 (Modified Grain method) Subcooled liquid VP: 2.07E-012 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): 50.94 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.730E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -18.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8210 Biowin2 (Non-Linear Model) : 0.6732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1459 (months ) Biowin4 (Primary Survey Model) : 3.2137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0381 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7506 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): 2.76E-010 Pa (2.07E-012 mm Hg) Log Koa (Koawin est ): 21.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+004 Octanol/air (Koa) model: 3.94E+008 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 = 261.5180 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.448 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec Half-Life = 0.569 Days (at 7E11 mol/cm3) Half-Life = 13.667 Hrs 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 : 5.478E+004 Log Koc: 4.739 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 = 1.635 (BCF = 43.17) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.838E+016 hours (2.849E+015 days) Half-Life from Model Lake : 7.459E+017 hours (3.108E+016 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 6.01e-008 0.916 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
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