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- Double-bond stereo
(5E)-5-Imino-5H-benzo[a]phenoxazin-9-amine
[H]/N=c/1\cc-2oc3cc(ccc3nc2c4c1cccc4)N
InChI=1S/C16H11N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8,18H,17H2/b18-12+
PNEZKPARQSZCID-LDADJPATSA-N
CSID:74618, http://www.chemspider.com/Chemical-Structure.74618.html (accessed 13:22, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.13 (Adapted Stein & Brown method) Melting Pt (deg C): 185.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-008 (Modified Grain method) Subcooled liquid VP: 8.15E-007 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): 13.48 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.412E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -8.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5213 Biowin2 (Non-Linear Model) : 0.4109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4287 (weeks-months) Biowin4 (Primary Survey Model) : 3.4395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0361 Biowin6 (MITI Non-Linear Model): 0.0171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0053 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): 0.000109 Pa (8.15E-007 mm Hg) Log Koa (Koawin est ): 12.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0276 Octanol/air (Koa) model: 0.262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.499 Mackay model : 0.688 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.9000 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.842 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.354E+004 Log Koc: 4.372 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 = 2.168 (BCF = 147.4) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.694E+006 hours (3.206E+005 days) Half-Life from Model Lake : 8.394E+007 hours (3.497E+006 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00201 0.87 1000 Water 11.6 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.45 8.1e+003 0 Persistence Time: 1.79e+003 hr
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