Try beta.chemspider
[1-(3-Chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanol
c1cc2c(cc1c3c(cn(n3)c4ccc(c(c4)Cl)F)CO)OCCO2
InChI=1S/C18H14ClFN2O3/c19-14-8-13(2-3-15(14)20)22-9-12(10-23)18(21-22)11-1-4-16-17(7-11)25-6-5-24-16/h1-4,7-9,23H,5-6,10H2
OAVRZGLNCBTNOV-UHFFFAOYSA-N
CSID:2637015, http://www.chemspider.com/Chemical-Structure.2637015.html (accessed 13:24, Apr 24, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.71 (Adapted Stein & Brown method) Melting Pt (deg C): 204.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-012 (Modified Grain method) Subcooled liquid VP: 5.85E-010 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): 73.51 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4137.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.701E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -13.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9526 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9310 (months ) Biowin4 (Primary Survey Model) : 3.2853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1383 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7976 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): 7.8E-008 Pa (5.85E-010 mm Hg) Log Koa (Koawin est ): 15.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.5 Octanol/air (Koa) model: 1.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 373.9179 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.596 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.61 Log Koc: 1.855 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 = 0.327 (BCF = 2.125) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 7.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+012 hours (6.356E+010 days) Half-Life from Model Lake : 1.664E+013 hours (6.934E+011 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 9.85e-006 0.508 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.098 1.3e+004 0 Persistence Time: 2.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight