4-[(3,6-Diamino-9-acridinyl)amino]phenol
c1cc(ccc1Nc2c3ccc(cc3nc4c2ccc(c4)N)N)O
InChI=1S/C19H16N4O/c20-11-1-7-15-17(9-11)23-18-10-12(21)2-8-16(18)19(15)22-13-3-5-14(24)6-4-13/h1-10,24H,20-21H2,(H,22,23)
AKHSRRVGTGMBMM-UHFFFAOYSA-N
CSID:135447, http://www.chemspider.com/Chemical-Structure.135447.html (accessed 21:09, Dec 6, 2023)
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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.56 (Adapted Stein & Brown method) Melting Pt (deg C): 240.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-013 (Modified Grain method) Subcooled liquid VP: 7.97E-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): 16.46 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.433E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -20.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0115 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1516 (months ) Biowin4 (Primary Survey Model) : 3.1058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5557 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8709 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): 1.06E-008 Pa (7.97E-011 mm Hg) Log Koa (Koawin est ): 22.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 282 Octanol/air (Koa) model: 3.15E+009 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 = 301.0327 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.582 Min 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 : 1.03E+006 Log Koc: 6.013 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 = 0.803 (BCF = 6.351) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.7E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.126E+018 hours (2.552E+017 days) Half-Life from Model Lake : 6.683E+019 hours (2.784E+018 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 2.24e-011 0.853 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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