Try beta.chemspider
2-(3-Pyridinyl)-4H-benzo[h]chromen-4-one
c1ccc2c(c1)ccc3c2oc(cc3=O)c4cccnc4
InChI=1S/C18H11NO2/c20-16-10-17(13-5-3-9-19-11-13)21-18-14-6-2-1-4-12(14)7-8-15(16)18/h1-11H
RURRJHXFMININK-UHFFFAOYSA-N
CSID:286483, http://www.chemspider.com/Chemical-Structure.286483.html (accessed 06:02, Jun 1, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.19 (Adapted Stein & Brown method) Melting Pt (deg C): 178.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-006 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): 18.11 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.441E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -9.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6016 Biowin2 (Non-Linear Model) : 0.3285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3005 (weeks-months) Biowin4 (Primary Survey Model) : 3.4896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2669 Biowin6 (MITI Non-Linear Model): 0.0803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2355 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 13.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 4.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.1175 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.780 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.673E+004 Log Koc: 4.223 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 = 1.152 (BCF = 14.18) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 4.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.1E+008 hours (8.748E+006 days) Half-Life from Model Lake : 2.29E+009 hours (9.543E+007 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 6.82e-005 1.51 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight