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3-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-1H-pyrazole
c1cc(cc(c1)OCc2c(cccc2Cl)F)c3cc[nH]n3
InChI=1S/C16H12ClFN2O/c17-14-5-2-6-15(18)13(14)10-21-12-4-1-3-11(9-12)16-7-8-19-20-16/h1-9H,10H2,(H,19,20)
VNOSYSKGIXGACZ-UHFFFAOYSA-N
CSID:2063168, http://www.chemspider.com/Chemical-Structure.2063168.html (accessed 20:20, Apr 23, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.49 (Adapted Stein & Brown method) Melting Pt (deg C): 180.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-008 (Modified Grain method) Subcooled liquid VP: 6E-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): 1.852 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.140E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2571 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8585 (months ) Biowin4 (Primary Survey Model) : 3.3362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0485 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2544 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): 8E-005 Pa (6E-007 mm Hg) Log Koa (Koawin est ): 11.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0375 Octanol/air (Koa) model: 0.148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.575 Mackay model : 0.75 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.6890 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.875E+004 Log Koc: 4.459 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 = 2.731 (BCF = 538.6) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.707E+005 hours (3.628E+004 days) Half-Life from Model Lake : 9.499E+006 hours (3.958E+005 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0115 2.38 1000 Water 8.56 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 7.7 1.3e+004 0 Persistence Time: 2.71e+003 hr
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