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1-[3-Butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-(2-hydroxyphenyl)-1-propanone
CCCCC1=NN(C(C1)(C(F)(F)F)O)C(=O)CCc2ccccc2O
InChI=1S/C17H21F3N2O3/c1-2-3-7-13-11-16(25,17(18,19)20)22(21-13)15(24)10-9-12-6-4-5-8-14(12)23/h4-6,8,23,25H,2-3,7,9-11H2,1H3
NLTMCAOBMVTPLF-UHFFFAOYSA-N
CSID:2232670, http://www.chemspider.com/Chemical-Structure.2232670.html (accessed 00:43, Apr 30, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.27 (Adapted Stein & Brown method) Melting Pt (deg C): 187.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-010 (Modified Grain method) Subcooled liquid VP: 7.35E-009 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): 6.002 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1515 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9620 (months ) Biowin4 (Primary Survey Model) : 3.1431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0250 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3343 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): 9.8E-007 Pa (7.35E-009 mm Hg) Log Koa (Koawin est ): 16.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06 Octanol/air (Koa) model: 8.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3235 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.414E+004 Log Koc: 4.383 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 = 2.495 (BCF = 312.4) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+011 hours (4.528E+009 days) Half-Life from Model Lake : 1.185E+012 hours (4.939E+010 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 7.17e-006 4.91 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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