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2-{[3-(4-Chlorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-N-(2-hydroxy-3-methoxypropyl)acetamide
Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)NCC(COC)O)c3ccc(cc3)Cl
InChI=1S/C22H22ClNO6/c1-13-21(14-3-5-15(23)6-4-14)22(27)18-8-7-17(9-19(18)30-13)29-12-20(26)24-10-16(25)11-28-2/h3-9,16,25H,10-12H2,1-2H3,(H,24,26)
ACWBWPFICDVRCD-UHFFFAOYSA-N
CSID:21372629, http://www.chemspider.com/Chemical-Structure.21372629.html (accessed 07:02, Apr 26, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.83 (Adapted Stein & Brown method) Melting Pt (deg C): 264.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-016 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 16.69 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 300.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.971E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -18.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6517 Biowin2 (Non-Linear Model) : 0.3282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9966 (months ) Biowin4 (Primary Survey Model) : 3.5165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3868 Biowin6 (MITI Non-Linear Model): 0.0557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2094 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): 8.29E-012 Pa (6.22E-014 mm Hg) Log Koa (Koawin est ): 21.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+005 Octanol/air (Koa) model: 3.57E+008 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 = 271.3692 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.379 Min Ozone Reaction: OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 51.5 Log Koc: 1.712 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 = -0.328 (BCF = 0.4697) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 4.42E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.753E+017 hours (1.147E+016 days) Half-Life from Model Lake : 3.003E+018 hours (1.251E+017 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 6.87e-007 0.177 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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