4-(6-Hydroxy-1H-indazol-3-yl)-1,3-benzenediol
C1=CC2=C(C=C1O)NN=C2C3=C(C=C(C=C3)O)O
InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)
WLDZDEMGKFWJNR-UHFFFAOYSA-N
CSID:10546314, http://www.chemspider.com/Chemical-Structure.10546314.html (accessed 20:05, Apr 19, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.07 (Adapted Stein & Brown method) Melting Pt (deg C): 211.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-012 (Modified Grain method) Subcooled liquid VP: 6.61E-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): 4637 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3275.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.715E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -17.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9797 Biowin2 (Non-Linear Model) : 0.9084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8330 (weeks ) Biowin4 (Primary Survey Model) : 3.6173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2335 Biowin6 (MITI Non-Linear Model): 0.0927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5057 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): 8.81E-008 Pa (6.61E-010 mm Hg) Log Koa (Koawin est ): 19.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34 Octanol/air (Koa) model: 6.98E+006 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 = 337.9928 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.785 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.806E+004 Log Koc: 4.257 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 = 3.16) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 3.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.921E+016 hours (1.217E+015 days) Half-Life from Model Lake : 3.186E+017 hours (1.328E+016 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.21e-009 0.76 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 659 hr
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