8,9-Dihydroxy-1-methyl-6H-[1]benzofuro[3,2-c]chromen-6-one
Cc1cccc2c1c3c(c4cc(c(cc4o3)O)O)c(=O)o2
InChI=1S/C16H10O5/c1-7-3-2-4-11-13(7)15-14(16(19)21-11)8-5-9(17)10(18)6-12(8)20-15/h2-6,17-18H,1H3
BAEPLXZETIZHEU-UHFFFAOYSA-N
CSID:2338763, http://www.chemspider.com/Chemical-Structure.2338763.html (accessed 18:09, Mar 28, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.53 (Adapted Stein & Brown method) Melting Pt (deg C): 213.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-012 (Modified Grain method) Subcooled liquid VP: 5.24E-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): 71.04 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 339.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.713E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -12.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0736 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7535 (weeks ) Biowin4 (Primary Survey Model) : 3.6803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4272 Biowin6 (MITI Non-Linear Model): 0.2156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3205 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): 6.99E-008 Pa (5.24E-010 mm Hg) Log Koa (Koawin est ): 14.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.9 Octanol/air (Koa) model: 152 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 = 204.1664 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 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 : 4.601E+004 Log Koc: 4.663 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 = 0.932 (BCF = 8.556) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 5.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.888E+011 hours (7.867E+009 days) Half-Life from Model Lake : 2.06E+012 hours (8.582E+010 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.000234 1.26 1000 Water 21.6 360 1000 Soil 78.4 720 1000 Sediment 0.0874 3.24e+003 0 Persistence Time: 721 hr
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