Try beta.chemspider
4-(6-Hydroxy-1,2-benzoxazol-3-yl)-1,3-benzenediol
c1cc2c(cc1O)onc2c3ccc(cc3O)O
InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
NBTXJDAHLMMIGY-UHFFFAOYSA-N
CSID:11429763, http://www.chemspider.com/Chemical-Structure.11429763.html (accessed 01:49, Apr 27, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.43 (Adapted Stein & Brown method) Melting Pt (deg C): 187.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-010 (Modified Grain method) Subcooled liquid VP: 2.24E-008 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): 1768 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2276.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.164E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -16.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9792 Biowin2 (Non-Linear Model) : 0.9073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8308 (weeks ) Biowin4 (Primary Survey Model) : 3.6159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2305 Biowin6 (MITI Non-Linear Model): 0.0903 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): 2.99E-006 Pa (2.24E-008 mm Hg) Log Koa (Koawin est ): 18.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1 Octanol/air (Koa) model: 1.37E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.8132 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.666E+005 Log Koc: 5.222 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 = 0.872 (BCF = 7.452) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 4.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.906E+015 hours (7.943E+013 days) Half-Life from Model Lake : 2.08E+016 hours (8.665E+014 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 4.65e-010 1.09 1000 Water 22.4 360 1000 Soil 77.6 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 714 hr
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