2-Hydroxy-3-methyl-1,4-naphthoquinone
CC1=C(C(=O)c2ccccc2C1=O)O
InChI=1S/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,13H,1H3
LULCPJWUGUVEFU-UHFFFAOYSA-N
CSID:10430996, http://www.chemspider.com/Chemical-Structure.10430996.html (accessed 11:52, Nov 30, 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) = 1.32 Log Kow (Exper. database match) = 1.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.89 (Adapted Stein & Brown method) Melting Pt (deg C): 131.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-008 (Modified Grain method) MP (exp database): 173.5 deg C Subcooled liquid VP: 1.59E-006 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): 4740 log Kow used: 1.20 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.413E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (exp database) Log Kaw used: -6.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8303 Biowin2 (Non-Linear Model) : 0.6337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8983 (weeks ) Biowin4 (Primary Survey Model) : 3.6612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5822 Biowin6 (MITI Non-Linear Model): 0.5656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2762 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 8.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 2.49E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.00199 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5002 E-12 cm3/molecule-sec Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.852 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = -0.616 (BCF = 0.2421) log Kow used: 1.20 (expkow database) Volatilization from Water: Henry LC: 3.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.103E+005 hours (8760 days) Half-Life from Model Lake : 2.294E+006 hours (9.557E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.179 10.2 1000 Water 34 360 1000 Soil 65.7 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 566 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight