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2-(4-Nitrophenyl)-3H-benzo[f]chromen-3-one
c1ccc2c(c1)ccc3c2cc(c(=O)o3)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C19H11NO4/c21-19-16(13-5-8-14(9-6-13)20(22)23)11-17-15-4-2-1-3-12(15)7-10-18(17)24-19/h1-11H
PBOFUIDFGWMJHV-UHFFFAOYSA-N
CSID:2104566, http://www.chemspider.com/Chemical-Structure.2104566.html (accessed 14:30, Jun 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.87 (Adapted Stein & Brown method) Melting Pt (deg C): 216.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-008 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): 0.8923 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.439E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -8.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4656 Biowin2 (Non-Linear Model) : 0.5185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4686 (weeks-months) Biowin4 (Primary Survey Model) : 3.5105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0127 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2340 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 12.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 0.931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3189 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.656 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.366E+004 Log Koc: 4.867 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 = 2.588 (BCF = 387.5) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.691E+006 hours (3.621E+005 days) Half-Life from Model Lake : 9.481E+007 hours (3.95E+006 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.0227 0.906 1000 Water 14 900 1000 Soil 79.8 1.8e+003 1000 Sediment 6.18 8.1e+003 0 Persistence Time: 1.36e+003 hr
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