Try beta.chemspider
4-(4-Methoxyphenyl)-8-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one
Cc1c(ccc2c1oc(=O)cc2c3ccc(cc3)OC)OCc4ccc(cc4)[N+](=O)[O-]
InChI=1S/C24H19NO6/c1-15-22(30-14-16-3-7-18(8-4-16)25(27)28)12-11-20-21(13-23(26)31-24(15)20)17-5-9-19(29-2)10-6-17/h3-13H,14H2,1-2H3
HYBFOVUUPCBNAH-UHFFFAOYSA-N
CSID:1425653, http://www.chemspider.com/Chemical-Structure.1425653.html (accessed 20:25, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.03 (Adapted Stein & Brown method) Melting Pt (deg C): 249.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-013 (Modified Grain method) Subcooled liquid VP: 2.44E-010 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): 0.09249 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0043476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.184E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -10.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7365 Biowin2 (Non-Linear Model) : 0.9765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0563 (months ) Biowin4 (Primary Survey Model) : 3.4518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0915 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3366 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): 3.25E-008 Pa (2.44E-010 mm Hg) Log Koa (Koawin est ): 15.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 92.2 Octanol/air (Koa) model: 804 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 = 83.4606 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 2.235E+005 Log Koc: 5.349 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 = 2.926 (BCF = 843.5) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.123E+009 hours (1.301E+008 days) Half-Life from Model Lake : 3.407E+010 hours (1.42E+009 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00651 0.806 1000 Water 8.36 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 13.4 1.3e+004 0 Persistence Time: 2.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight