Try beta.chemspider
5,7-Diamino-2-(4-aminophenyl)-6-hydroxy-4H-chromen-4-one
c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3N)O)N)N
InChI=1S/C15H13N3O3/c16-8-3-1-7(2-4-8)11-6-10(19)13-12(21-11)5-9(17)15(20)14(13)18/h1-6,20H,16-18H2
ALORFJGZFRLFCD-UHFFFAOYSA-N
CSID:138862, http://www.chemspider.com/Chemical-Structure.138862.html (accessed 18:34, Apr 25, 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) = -0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.41 (Adapted Stein & Brown method) Melting Pt (deg C): 223.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-012 (Modified Grain method) Subcooled liquid VP: 8.61E-010 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): 2.625e+004 log Kow used: -0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Anilines (amino-meta) Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.273E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (KowWin est) Log Kaw used: -20.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1660 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1441 (months ) Biowin4 (Primary Survey Model) : 3.2085 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1792 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6812 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): 1.15E-007 Pa (8.61E-010 mm Hg) Log Koa (Koawin est ): 19.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.1 Octanol/air (Koa) model: 1.94E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.5550 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1805 Log Koc: 3.256 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 = 0.500 (BCF = 3.162) log Kow used: -0.27 (estimated) Volatilization from Water: Henry LC: 1.66E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.936E+018 hours (2.473E+017 days) Half-Life from Model Lake : 6.476E+019 hours (2.698E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.92e-012 0.781 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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