Try beta.chemspider
N-(4-Methoxybenzyl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide
Cc1cc2c(c(c(c(=O)o2)CC(=O)NCc3ccc(cc3)OC)C)c4c1c(co4)C
InChI=1S/C24H23NO5/c1-13-9-19-22(23-21(13)14(2)12-29-23)15(3)18(24(27)30-19)10-20(26)25-11-16-5-7-17(28-4)8-6-16/h5-9,12H,10-11H2,1-4H3,(H,25,26)
CZQCGMONTCCCAY-UHFFFAOYSA-N
CSID:4054507, http://www.chemspider.com/Chemical-Structure.4054507.html (accessed 05:18, May 16, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.21 (Adapted Stein & Brown method) Melting Pt (deg C): 262.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.78E-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): 3.071 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.445 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 : 7.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -10.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7234 Biowin2 (Non-Linear Model) : 0.9448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3224 (weeks-months) Biowin4 (Primary Survey Model) : 3.7645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2136 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4676 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): 6.37E-009 Pa (4.78E-011 mm Hg) Log Koa (Koawin est ): 13.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 471 Octanol/air (Koa) model: 24.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.3333 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.966 Min Ozone Reaction: OVERALL Ozone Rate Constant = 40.625000 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 40.621 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 : 5317 Log Koc: 3.726 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 = 1.973 (BCF = 94.03) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 7.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+009 hours (6.738E+007 days) Half-Life from Model Lake : 1.764E+010 hours (7.351E+008 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.0146 0.359 1000 Water 17.5 900 1000 Soil 81.3 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.1e+003 hr
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