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4-{[5-(4-Chlorophenyl)-3-(isopropylamino)-5,10-dihydro-2-phenazinyl]imino}-2,5-cyclohexadien-1-one
CC(C)Nc1cc2c(cc1N=C3C=CC(=O)C=C3)Nc4ccccc4N2c5ccc(cc5)Cl
InChI=1S/C27H23ClN4O/c1-17(2)29-24-16-27-25(15-23(24)30-19-9-13-21(33)14-10-19)31-22-5-3-4-6-26(22)32(27)20-11-7-18(28)8-12-20/h3-17,29,31H,1-2H3
BQSANLGXGKTZDY-UHFFFAOYSA-N
CSID:4589432, http://www.chemspider.com/Chemical-Structure.4589432.html (accessed 22:07, Apr 26, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.84 (Adapted Stein & Brown method) Melting Pt (deg C): 259.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-013 (Modified Grain method) Subcooled liquid VP: 7.45E-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): 0.0006739 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.821E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -14.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3174 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4400 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4990 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8606 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1620 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): 9.93E-009 Pa (7.45E-011 mm Hg) Log Koa (Koawin est ): 20.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 302 Octanol/air (Koa) model: 4.4E+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 = 240.9366 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 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 : 9.295E+006 Log Koc: 6.968 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 = 3.991 (BCF = 9805) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 1.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.433E+012 hours (3.097E+011 days) Half-Life from Model Lake : 8.109E+013 hours (3.379E+012 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 3.65e-006 1.05 1000 Water 1.1 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 39.5 3.89e+004 0 Persistence Time: 1.33e+004 hr
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