N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
Cc1c2ccc(cc2oc(=O)c1CCC(=O)NCCc3ccc(c(c3)OC)OC)OC
InChI=1S/C24H27NO6/c1-15-18-7-6-17(28-2)14-21(18)31-24(27)19(15)8-10-23(26)25-12-11-16-5-9-20(29-3)22(13-16)30-4/h5-7,9,13-14H,8,10-12H2,1-4H3,(H,25,26)
NQKNPTXOBYUNME-UHFFFAOYSA-N
CSID:4096263, http://www.chemspider.com/Chemical-Structure.4096263.html (accessed 11:29, Mar 29, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.12 (Adapted Stein & Brown method) Melting Pt (deg C): 267.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-014 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 2.203 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.464E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -14.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3797 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0957 (months ) Biowin4 (Primary Survey Model) : 3.8311 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6459 Biowin6 (MITI Non-Linear Model): 0.3787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0394 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): 3.51E-009 Pa (2.63E-011 mm Hg) Log Koa (Koawin est ): 17.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 856 Octanol/air (Koa) model: 1.1E+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 = 124.0597 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 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 : 1.115E+005 Log Koc: 5.047 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 = 1.991 (BCF = 97.91) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.189E+012 hours (2.995E+011 days) Half-Life from Model Lake : 7.842E+013 hours (3.268E+012 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 5.05e-005 0.27 1000 Water 9.25 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.776 1.3e+004 0 Persistence Time: 2.81e+003 hr
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