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4-Methyl-3-(3-methylbutyl)-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one
Cc1c2ccc(cc2oc(=O)c1CCC(C)C)OCc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C22H23NO5/c1-14(2)4-10-20-15(3)19-11-9-18(12-21(19)28-22(20)24)27-13-16-5-7-17(8-6-16)23(25)26/h5-9,11-12,14H,4,10,13H2,1-3H3
QLICOMSZVSPJDG-UHFFFAOYSA-N
CSID:1180512, http://www.chemspider.com/Chemical-Structure.1180512.html (accessed 18:39, Apr 26, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.26 (Adapted Stein & Brown method) Melting Pt (deg C): 223.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-011 (Modified Grain method) Subcooled liquid VP: 7.47E-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): 0.009935 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.869E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -7.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5670 Biowin2 (Non-Linear Model) : 0.8040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2688 (weeks-months) Biowin4 (Primary Survey Model) : 3.4951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0200 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0560 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): 9.96E-007 Pa (7.47E-009 mm Hg) Log Koa (Koawin est ): 13.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01 Octanol/air (Koa) model: 7.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.0722 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.806 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.368E+005 Log Koc: 5.136 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 = 4.001 (BCF = 1.001e+004) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 9.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145E+006 hours (4.769E+004 days) Half-Life from Model Lake : 1.249E+007 hours (5.203E+005 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.00526 0.286 1000 Water 3.69 900 1000 Soil 34.4 1.8e+003 1000 Sediment 61.9 8.1e+003 0 Persistence Time: 2.56e+003 hr
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