4-Methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one
Cc1cc(=O)oc2c1ccc(c2)OCc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C17H13NO5/c1-11-8-17(19)23-16-9-14(6-7-15(11)16)22-10-12-2-4-13(5-3-12)18(20)21/h2-9H,10H2,1H3
VRNBIJBFDMJWTP-UHFFFAOYSA-N
CSID:667629, http://www.chemspider.com/Chemical-Structure.667629.html (accessed 00:10, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.82 (Adapted Stein & Brown method) Melting Pt (deg C): 196.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 45.64 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.95 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 : 1.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.468E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -6.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1211 Biowin2 (Non-Linear Model) : 0.0366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4732 (weeks-months) Biowin4 (Primary Survey Model) : 3.5095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0540 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2261 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 8.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 0.000108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 0.00854 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.1554 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1158 Log Koc: 3.064 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 = 1.079 (BCF = 12.01) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.062E+004 hours (3776 days) Half-Life from Model Lake : 9.887E+005 hours (4.12E+004 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.0371 0.771 1000 Water 24.8 900 1000 Soil 75.1 1.8e+003 1000 Sediment 0.147 8.1e+003 0 Persistence Time: 939 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight