Try beta.chemspider
3-(2-Chlorophenyl)-7-hydroxy-2H-chromen-2-one
c1ccc(c(c1)c2cc3ccc(cc3oc2=O)O)Cl
InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H
BGMJHLCMSVMDLM-UHFFFAOYSA-N
CSID:4537981, http://www.chemspider.com/Chemical-Structure.4537981.html (accessed 04:23, May 6, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.82 (Adapted Stein & Brown method) Melting Pt (deg C): 169.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-009 (Modified Grain method) Subcooled liquid VP: 2.08E-007 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): 77.23 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7253 Biowin2 (Non-Linear Model) : 0.8918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5866 (weeks-months) Biowin4 (Primary Survey Model) : 3.5576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3787 Biowin6 (MITI Non-Linear Model): 0.1466 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0551 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): 2.77E-005 Pa (2.08E-007 mm Hg) Log Koa (Koawin est ): 12.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 0.689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.796 Mackay model : 0.896 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.1592 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.001 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.846 (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 = 1.950 (BCF = 89.05) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.028E+007 hours (1.679E+006 days) Half-Life from Model Lake : 4.395E+008 hours (1.831E+007 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.00104 0.858 1000 Water 11.9 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.747 8.1e+003 0 Persistence Time: 1.8e+003 hr
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