Try beta.chemspider
3-(3,4-Dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
Cc1c(c(=O)c2ccc(cc2o1)O)c3ccc(c(c3)OC)OC
InChI=1S/C18H16O5/c1-10-17(11-4-7-14(21-2)16(8-11)22-3)18(20)13-6-5-12(19)9-15(13)23-10/h4-9,19H,1-3H3
OUQFTNLPUKDFDZ-UHFFFAOYSA-N
CSID:4547588, http://www.chemspider.com/Chemical-Structure.4547588.html (accessed 22:23, Apr 23, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.60 (Adapted Stein & Brown method) Melting Pt (deg C): 190.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 6.94E-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): 70.28 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.485E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -12.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1172 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3685 (weeks-months) Biowin4 (Primary Survey Model) : 3.6460 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6012 Biowin6 (MITI Non-Linear Model): 0.3961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2477 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): 9.25E-006 Pa (6.94E-008 mm Hg) Log Koa (Koawin est ): 15.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.324 Octanol/air (Koa) model: 484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.4352 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9172 Log Koc: 3.962 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 = 0.940 (BCF = 8.701) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.023E+010 hours (2.093E+009 days) Half-Life from Model Lake : 5.479E+011 hours (2.283E+010 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 2.67e-006 0.293 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.457 8.1e+003 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight