Try beta.chemspider
(2,4-Dihydroxyphenyl)(2-hydroxy-4-methoxyphenyl)methanone
COc1ccc(c(c1)O)C(=O)c2ccc(cc2O)O
InChI=1S/C14H12O5/c1-19-9-3-5-11(13(17)7-9)14(18)10-4-2-8(15)6-12(10)16/h2-7,15-17H,1H3
YLQYOUPUVFQNLO-UHFFFAOYSA-N
CSID:73884, http://www.chemspider.com/Chemical-Structure.73884.html (accessed 15:11, Apr 26, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.08 (Adapted Stein & Brown method) Melting Pt (deg C): 181.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) Subcooled liquid VP: 5.05E-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): 110.5 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9452.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.688E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -11.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1098 Biowin2 (Non-Linear Model) : 0.9788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7126 (weeks-months) Biowin4 (Primary Survey Model) : 3.6462 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4933 Biowin6 (MITI Non-Linear Model): 0.3485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2122 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): 6.73E-006 Pa (5.05E-008 mm Hg) Log Koa (Koawin est ): 14.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.446 Octanol/air (Koa) model: 64.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.2496 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3395 Log Koc: 3.531 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 = 1.033 (BCF = 10.79) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.607E+009 hours (1.92E+008 days) Half-Life from Model Lake : 5.026E+010 hours (2.094E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 3.45e-005 1.28 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.591 8.1e+003 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight