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N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
Cc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCC3=CCCCC3
InChI=1S/C20H23NO4/c1-14-11-20(23)25-18-12-16(7-8-17(14)18)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,21,22)
JQQIKPRNKDRMFC-UHFFFAOYSA-N
CSID:793437, http://www.chemspider.com/Chemical-Structure.793437.html (accessed 14:55, Apr 24, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.71 (Adapted Stein & Brown method) Melting Pt (deg C): 230.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 3.01E-009 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): 22.81 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 420.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.683E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -7.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6220 Biowin2 (Non-Linear Model) : 0.8179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5220 (weeks-months) Biowin4 (Primary Survey Model) : 3.7798 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4268 Biowin6 (MITI Non-Linear Model): 0.1533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6665 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): 4.01E-007 Pa (3.01E-009 mm Hg) Log Koa (Koawin est ): 10.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48 Octanol/air (Koa) model: 0.0174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.582 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.5082 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.161 Min Ozone Reaction: OVERALL Ozone Rate Constant = 52.315002 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.544 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2183 Log Koc: 3.339 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 = 1.541 (BCF = 34.77) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 2.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.85E+006 hours (1.604E+005 days) Half-Life from Model Lake : 4.2E+007 hours (1.75E+006 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.0141 0.307 1000 Water 19.8 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.369 8.1e+003 0 Persistence Time: 1.02e+003 hr
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