Try beta.chemspider
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone
CC(=O)c1c(cc(cc1OC)OC)O
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
FBUBVLUPUDBFME-UHFFFAOYSA-N
CSID:60021, http://www.chemspider.com/Chemical-Structure.60021.html (accessed 04:01, May 15, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.35 (Adapted Stein & Brown method) Melting Pt (deg C): 97.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-005 (Modified Grain method) MP (exp database): 82 deg C Subcooled liquid VP: 0.000339 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): 2627 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-009 atm-m3/mole Group Method: 8.88E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.522E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -6.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0406 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6832 (weeks-months) Biowin4 (Primary Survey Model) : 3.7364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7185 Biowin6 (MITI Non-Linear Model): 0.7553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4514 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): 0.0452 Pa (0.000339 mm Hg) Log Koa (Koawin est ): 8.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E-005 Octanol/air (Koa) model: 0.00018 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00239 Mackay model : 0.00528 Octanol/air (Koa) model: 0.0142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9012 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.51 Log Koc: 1.597 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 = 0.102 (BCF = 1.264) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 4.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.822E+005 hours (7594 days) Half-Life from Model Lake : 1.988E+006 hours (8.284E+004 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.0261 1.27 1000 Water 23.5 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.17e+003 hr
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