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1-(1H-Benzotriazol-1-yl)-2-(4-fluorophenyl)ethanone
c1ccc2c(c1)nnn2C(=O)Cc3ccc(cc3)F
InChI=1S/C14H10FN3O/c15-11-7-5-10(6-8-11)9-14(19)18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2
YSNSZFNLOJWFEL-UHFFFAOYSA-N
CSID:718460, http://www.chemspider.com/Chemical-Structure.718460.html (accessed 04:02, Jul 2, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.32 (Adapted Stein & Brown method) Melting Pt (deg C): 154.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-007 (Modified Grain method) Subcooled liquid VP: 1.78E-005 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): 84.95 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 988.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -6.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1293 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1533 (months ) Biowin4 (Primary Survey Model) : 3.4244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0198 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0491 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): 0.00237 Pa (1.78E-005 mm Hg) Log Koa (Koawin est ): 9.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00126 Octanol/air (Koa) model: 0.000653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0437 Mackay model : 0.0918 Octanol/air (Koa) model: 0.0497 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6761 E-12 cm3/molecule-sec Half-Life = 2.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.448 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.163E+004 Log Koc: 4.335 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 = 1.478 (BCF = 30.06) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 6.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+005 hours (6266 days) Half-Life from Model Lake : 1.641E+006 hours (6.836E+004 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 0.033 54.9 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.53e+003 hr
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