Try beta.chemspider
3-Benzyl-5,7-dihydroxy-4-methyl-2H-chromen-2-one
Cc1c(c(=O)oc2c1c(cc(c2)O)O)Cc3ccccc3
InChI=1S/C17H14O4/c1-10-13(7-11-5-3-2-4-6-11)17(20)21-15-9-12(18)8-14(19)16(10)15/h2-6,8-9,18-19H,7H2,1H3
UKYMHVBZOSPIOA-UHFFFAOYSA-N
CSID:4558144, http://www.chemspider.com/Chemical-Structure.4558144.html (accessed 00:43, Jul 7, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.17 (Adapted Stein & Brown method) Melting Pt (deg C): 200.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-011 (Modified Grain method) Subcooled liquid VP: 3.53E-009 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): 80.64 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.312E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2017 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7755 (weeks ) Biowin4 (Primary Survey Model) : 3.6851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3467 Biowin6 (MITI Non-Linear Model): 0.1877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5182 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): 4.71E-007 Pa (3.53E-009 mm Hg) Log Koa (Koawin est ): 15.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.37 Octanol/air (Koa) model: 902 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.8500 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (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 = 1.883 (BCF = 76.42) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.602E+010 hours (2.751E+009 days) Half-Life from Model Lake : 7.202E+011 hours (3.001E+010 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 8.64e-005 0.24 1000 Water 16.3 360 1000 Soil 83.1 720 1000 Sediment 0.536 3.24e+003 0 Persistence Time: 780 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight