8-Hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-isochromen-1-one
c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(cc3)O CopyCopied
InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2 CopyCopied
DGKDFNDHPXVXHW-UHFFFAOYSA-N CopyCopied
CSID:106486, http://www.chemspider.com/Chemical-Structure.106486.html (accessed 13:04, Oct 18, 2019) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.07 (Adapted Stein & Brown method) Melting Pt (deg C): 185.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method) Subcooled liquid VP: 2E-008 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): 174.5 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.135E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -9.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0860 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8110 (weeks ) Biowin4 (Primary Survey Model) : 3.7178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4140 Biowin6 (MITI Non-Linear Model): 0.3845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4127 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): 2.67E-006 Pa (2E-008 mm Hg) Log Koa (Koawin est ): 12.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 0.436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8437 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.509E+004 Log Koc: 4.179 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 = 1.714 (BCF = 51.75) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.039E+007 hours (2.1E+006 days) Half-Life from Model Lake : 5.497E+008 hours (2.29E+007 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0167 2.12 1000 Water 17.3 360 1000 Soil 82.3 720 1000 Sediment 0.369 3.24e+003 0 Persistence Time: 738 hr
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