2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)ethanone
c1cc2c(cc1CC(=O)c3ccc(c(c3O)O)O)OCCCO2
InChI=1S/C17H16O6/c18-12-4-3-11(16(20)17(12)21)13(19)8-10-2-5-14-15(9-10)23-7-1-6-22-14/h2-5,9,18,20-21H,1,6-8H2
VIMZUXAZRCQPHN-UHFFFAOYSA-N
CSID:669767, http://www.chemspider.com/Chemical-Structure.669767.html (accessed 13:31, Apr 18, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.77 (Adapted Stein & Brown method) Melting Pt (deg C): 209.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 9.46E-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): 26.95 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 603.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.622E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -16.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2697 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4557 (weeks-months) Biowin4 (Primary Survey Model) : 3.5739 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5166 Biowin6 (MITI Non-Linear Model): 0.3832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0834 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): 1.26E-007 Pa (9.46E-010 mm Hg) Log Koa (Koawin est ): 19.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.8 Octanol/air (Koa) model: 1.25E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.0975 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9322 Log Koc: 3.970 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 = 1.294 (BCF = 19.66) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.527E+014 hours (1.886E+013 days) Half-Life from Model Lake : 4.939E+015 hours (2.058E+014 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 2.18e-008 1.18 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight