3-[3-(4-Chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-2-hydroxy-4H-chromen-4-one
c1ccc2c(c1)c(=O)c(c(o2)O)C(CC(c3ccc(cc3)Cl)O)c4ccc(s4)Cl
InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25,27H,11H2
XGZCHPQWRLBXDZ-UHFFFAOYSA-N
CSID:65120, http://www.chemspider.com/Chemical-Structure.65120.html (accessed 08:23, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.63 (Adapted Stein & Brown method) Melting Pt (deg C): 258.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-016 (Modified Grain method) Subcooled liquid VP: 3.96E-014 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): 0.02069 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Benzyl Alcohols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.158E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -11.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6806 Biowin2 (Non-Linear Model) : 0.0592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9619 (months ) Biowin4 (Primary Survey Model) : 3.1169 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1410 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8934 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): 5.28E-012 Pa (3.96E-014 mm Hg) Log Koa (Koawin est ): 17.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+005 Octanol/air (Koa) model: 6.71E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.2518 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min 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 : 626.3 Log Koc: 2.797 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 = 2.205 (BCF = 160.2) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 4.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.698E+010 hours (1.124E+009 days) Half-Life from Model Lake : 2.943E+011 hours (1.226E+010 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.00513 0.358 1000 Water 4.23 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 3.29e+003 hr
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