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1-(2-Hydroxy-3,5-dimethylphenyl)ethanone
Cc1cc(c(c(c1)C(=O)C)O)C
InChI=1S/C10H12O2/c1-6-4-7(2)10(12)9(5-6)8(3)11/h4-5,12H,1-3H3
KBXDUOVVDZNQDY-UHFFFAOYSA-N
CSID:2039319, http://www.chemspider.com/Chemical-Structure.2039319.html (accessed 01:30, Jul 9, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.38 (Adapted Stein & Brown method) Melting Pt (deg C): 73.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000706 (Modified Grain method) Subcooled liquid VP: 0.00201 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): 600.4 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-006 atm-m3/mole Group Method: 1.54E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.541E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -4.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9014 Biowin2 (Non-Linear Model) : 0.9078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7205 (weeks-months) Biowin4 (Primary Survey Model) : 3.4912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5054 Biowin6 (MITI Non-Linear Model): 0.4953 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4891 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): 0.268 Pa (0.00201 mm Hg) Log Koa (Koawin est ): 7.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-005 Octanol/air (Koa) model: 4.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000404 Mackay model : 0.000895 Octanol/air (Koa) model: 0.000352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3700 E-12 cm3/molecule-sec Half-Life = 2.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 204.5 Log Koc: 2.311 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 = 0.820 (BCF = 6.608) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.57E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 479.2 hours (19.97 days) Half-Life from Model Lake : 5335 hours (222.3 days) Removal In Wastewater Treatment: Total removal: 6.31 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.31 58.8 1000 Water 18.6 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.485 8.1e+003 0 Persistence Time: 1.09e+003 hr
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