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2-[(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]-N-(4-methylphenyl)acetamide
Cc1ccc(cc1)NC(=O)COc2cc3c(cc2Cl)c4c(c(=O)o3)CCC4
InChI=1S/C21H18ClNO4/c1-12-5-7-13(8-6-12)23-20(24)11-26-19-10-18-16(9-17(19)22)14-3-2-4-15(14)21(25)27-18/h5-10H,2-4,11H2,1H3,(H,23,24)
KLLMNEQKLYOQFF-UHFFFAOYSA-N
CSID:920318, http://www.chemspider.com/Chemical-Structure.920318.html (accessed 06:25, Jun 1, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.23 (Adapted Stein & Brown method) Melting Pt (deg C): 251.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-013 (Modified Grain method) Subcooled liquid VP: 2.14E-010 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): 0.3949 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.515E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -10.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9533 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0974 (months ) Biowin4 (Primary Survey Model) : 3.5716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4414 Biowin6 (MITI Non-Linear Model): 0.1243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0626 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): 2.85E-008 Pa (2.14E-010 mm Hg) Log Koa (Koawin est ): 15.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 979 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 = 138.0926 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.929 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 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 : 6646 Log Koc: 3.823 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 = 2.897 (BCF = 788.7) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 2.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.997E+009 hours (1.665E+008 days) Half-Life from Model Lake : 4.36E+010 hours (1.817E+009 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.000599 0.0255 1000 Water 10.8 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 15.8 1.3e+004 0 Persistence Time: 1.96e+003 hr
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