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(3-{2-[(4-Fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)(4-methylphenyl)methanone
Cc1ccc(cc1)C(=O)n2ccc(n2)c3ccccc3OCc4ccc(cc4)F
InChI=1S/C24H19FN2O2/c1-17-6-10-19(11-7-17)24(28)27-15-14-22(26-27)21-4-2-3-5-23(21)29-16-18-8-12-20(25)13-9-18/h2-15H,16H2,1H3
VAQJHKZJVYQRQX-UHFFFAOYSA-N
CSID:3777470, http://www.chemspider.com/Chemical-Structure.3777470.html (accessed 10:17, May 29, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.03 (Adapted Stein & Brown method) Melting Pt (deg C): 220.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.01101 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.096E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -8.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0598 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8053 (months ) Biowin4 (Primary Survey Model) : 3.3123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1241 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7010 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 14.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3524 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.047E+005 Log Koc: 5.311 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 = 4.284 (BCF = 1.924e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 1.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.425E+006 hours (3.094E+005 days) Half-Life from Model Lake : 8.1E+007 hours (3.375E+006 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.0164 2.81 1000 Water 1.83 1.44e+003 1000 Soil 38.3 2.88e+003 1000 Sediment 59.9 1.3e+004 0 Persistence Time: 4.87e+003 hr
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