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4-(Adamantan-1-yl)-3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
c1cc2c(cc1c3c(c([nH]n3)C(F)(F)F)C45CC6CC(C4)CC(C6)C5)OCO2
InChI=1S/C21H21F3N2O2/c22-21(23,24)19-17(20-7-11-3-12(8-20)5-13(4-11)9-20)18(25-26-19)14-1-2-15-16(6-14)28-10-27-15/h1-2,6,11-13H,3-5,7-10H2,(H,25,26)
NMNYLOSAKJLWSZ-UHFFFAOYSA-N
CSID:3758764, http://www.chemspider.com/Chemical-Structure.3758764.html (accessed 06:20, May 9, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.52 (Adapted Stein & Brown method) Melting Pt (deg C): 197.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-009 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 0.1621 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.715E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -5.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8374 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5940 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1326 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9550 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): 2.4E-005 Pa (1.8E-007 mm Hg) Log Koa (Koawin est ): 10.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.125 Octanol/air (Koa) model: 0.00316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.819 Mackay model : 0.909 Octanol/air (Koa) model: 0.202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.0841 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.402 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): 0.864 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.106E+004 Log Koc: 4.044 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 = 3.209 (BCF = 1619) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 2.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5054 hours (210.6 days) Half-Life from Model Lake : 5.53E+004 hours (2304 days) Removal In Wastewater Treatment: Total removal: 80.09 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00444 0.557 1000 Water 4.14 4.32e+003 1000 Soil 71.9 8.64e+003 1000 Sediment 24 3.89e+004 0 Persistence Time: 5.87e+003 hr
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