Try beta.chemspider
2-(4-Fluorophenyl)chromeno[4,3-c]pyrazol-4(2H)-one
c1ccc2c(c1)c3c(cn(n3)c4ccc(cc4)F)c(=O)o2
InChI=1S/C16H9FN2O2/c17-10-5-7-11(8-6-10)19-9-13-15(18-19)12-3-1-2-4-14(12)21-16(13)20/h1-9H
LAIVYPCSCZOLDJ-UHFFFAOYSA-N
CSID:2616542, http://www.chemspider.com/Chemical-Structure.2616542.html (accessed 17:34, Apr 27, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.17 (Adapted Stein & Brown method) Melting Pt (deg C): 185.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-009 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 23.47 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.296E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0217 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3131 (weeks-months) Biowin4 (Primary Survey Model) : 3.6858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3134 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1491 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): 5.16E-005 Pa (3.87E-007 mm Hg) Log Koa (Koawin est ): 11.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0581 Octanol/air (Koa) model: 0.0484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.677 Mackay model : 0.823 Octanol/air (Koa) model: 0.795 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.0732 E-12 cm3/molecule-sec Half-Life = 0.710 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6079 Log Koc: 3.784 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 = 0.853 (BCF = 7.133) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.54E+007 hours (3.142E+006 days) Half-Life from Model Lake : 8.225E+008 hours (3.427E+007 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 0.000477 17 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight