Try beta.chemspider
4-Hydroxy-2-methyl-1-naphthyl acetate
Cc1cc(c2ccccc2c1OC(=O)C)O
InChI=1S/C13H12O3/c1-8-7-12(15)10-5-3-4-6-11(10)13(8)16-9(2)14/h3-7,15H,1-2H3
JPUZRBGFEWQQEW-UHFFFAOYSA-N
CSID:276953, http://www.chemspider.com/Chemical-Structure.276953.html (accessed 01:06, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.21 (Adapted Stein & Brown method) Melting Pt (deg C): 119.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-006 (Modified Grain method) Subcooled liquid VP: 2.91E-005 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): 521.7 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 625.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.822E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -7.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9893 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8431 (weeks ) Biowin4 (Primary Survey Model) : 3.7359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5598 Biowin6 (MITI Non-Linear Model): 0.5362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1602 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): 0.00388 Pa (2.91E-005 mm Hg) Log Koa (Koawin est ): 10.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000773 Octanol/air (Koa) model: 0.00558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0272 Mackay model : 0.0583 Octanol/air (Koa) model: 0.309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.6831 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2246 Log Koc: 3.351 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.481 (BCF = 30.29) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 7.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+006 hours (4.934E+004 days) Half-Life from Model Lake : 1.292E+007 hours (5.383E+005 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 0.0125 2.22 1000 Water 17.8 360 1000 Soil 82 720 1000 Sediment 0.218 3.24e+003 0 Persistence Time: 741 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight