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N-[3-Methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]-4-propoxybenzamide
CCCOc1ccc(cc1)C(=O)Nc2ccc(c(c2)C)c3cc4ccccc4oc3=O
InChI=1S/C26H23NO4/c1-3-14-30-21-11-8-18(9-12-21)25(28)27-20-10-13-22(17(2)15-20)23-16-19-6-4-5-7-24(19)31-26(23)29/h4-13,15-16H,3,14H2,1-2H3,(H,27,28)
ATIMKFRJVANGTP-UHFFFAOYSA-N
CSID:1672152, http://www.chemspider.com/Chemical-Structure.1672152.html (accessed 03:29, Jul 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.74 (Adapted Stein & Brown method) Melting Pt (deg C): 274.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-014 (Modified Grain method) Subcooled liquid VP: 1.09E-011 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): 0.04217 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.516E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -12.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1216 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2385 (months ) Biowin4 (Primary Survey Model) : 3.6942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3849 Biowin6 (MITI Non-Linear Model): 0.0979 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9045 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): 1.45E-009 Pa (1.09E-011 mm Hg) Log Koa (Koawin est ): 18.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+003 Octanol/air (Koa) model: 2.88E+005 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 = 92.9633 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.381 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 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 : 4.95E+004 Log Koc: 4.695 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 = 3.607 (BCF = 4050) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 8.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+011 hours (6.109E+009 days) Half-Life from Model Lake : 1.599E+012 hours (6.664E+010 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.00294 0.782 1000 Water 3.98 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 40.4 1.3e+004 0 Persistence Time: 4.02e+003 hr
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