Try beta.chemspider
3,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
COc1cc(cc(c1OC)OC)c2c(c(=O)c3ccc(cc3o2)O)O
InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3
NJNGYVOYOVPWBB-UHFFFAOYSA-N
CSID:4862304, http://www.chemspider.com/Chemical-Structure.4862304.html (accessed 09:52, Apr 24, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.64 (Adapted Stein & Brown method) Melting Pt (deg C): 220.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-013 (Modified Grain method) Subcooled liquid VP: 5.78E-011 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): 986.9 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.167E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -13.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3926 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3997 (weeks-months) Biowin4 (Primary Survey Model) : 3.8064 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8541 Biowin6 (MITI Non-Linear Model): 0.7029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6539 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): 7.71E-009 Pa (5.78E-011 mm Hg) Log Koa (Koawin est ): 15.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.2688 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 886.3 Log Koc: 2.948 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 = -0.267 (BCF = 0.5409) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 9.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.128E+012 hours (4.701E+010 days) Half-Life from Model Lake : 1.231E+013 hours (5.128E+011 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.000233 0.757 1000 Water 30 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight