Try beta.chemspider
3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanone
c1cc(c(cc1CCC(=O)c2ccc(c(c2O)O)O)O)O
InChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h2-3,5-7,17-21H,1,4H2
CISQVWHIYYYZMR-UHFFFAOYSA-N
CSID:65854, http://www.chemspider.com/Chemical-Structure.65854.html (accessed 07:24, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.30 (Adapted Stein & Brown method) Melting Pt (deg C): 213.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-012 (Modified Grain method) Subcooled liquid VP: 4.97E-010 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): 278.8 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 635.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-023 atm-m3/mole Group Method: 9.09E-027 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.685E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -21.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2499 Biowin2 (Non-Linear Model) : 0.9722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7423 (weeks-months) Biowin4 (Primary Survey Model) : 3.5366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3223 Biowin6 (MITI Non-Linear Model): 0.1580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2749 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): 6.63E-008 Pa (4.97E-010 mm Hg) Log Koa (Koawin est ): 23.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.3 Octanol/air (Koa) model: 1.75E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.2042 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.345E+004 Log Koc: 4.638 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 = 0.516 (BCF = 3.281) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 1.61E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.196E+019 hours (2.582E+018 days) Half-Life from Model Lake : 6.759E+020 hours (2.816E+019 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 3.24e-013 1.25 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight