Try beta.chemspider
4-[4-({3-[(2,2,2-Trifluoroethoxy)methyl]benzoyl}amino)-1H-pyrazol-1-yl]butanoic acid
c1cc(cc(c1)C(=O)Nc2cnn(c2)CCCC(=O)O)COCC(F)(F)F
InChI=1S/C17H18F3N3O4/c18-17(19,20)11-27-10-12-3-1-4-13(7-12)16(26)22-14-8-21-23(9-14)6-2-5-15(24)25/h1,3-4,7-9H,2,5-6,10-11H2,(H,22,26)(H,24,25)
MQJUINXOOYECIW-UHFFFAOYSA-N
CSID:1240783, http://www.chemspider.com/Chemical-Structure.1240783.html (accessed 15:06, Jun 16, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.55 (Adapted Stein & Brown method) Melting Pt (deg C): 226.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-011 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 46.28 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95.043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -14.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0208 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1364 (months ) Biowin4 (Primary Survey Model) : 3.5986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1184 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2782 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): 6.12E-007 Pa (4.59E-009 mm Hg) Log Koa (Koawin est ): 17.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9 Octanol/air (Koa) model: 3.3E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0485 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.08 Log Koc: 1.433 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 = 0.500 (BCF = 3.162) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.637E+013 hours (1.515E+012 days) Half-Life from Model Lake : 3.968E+014 hours (1.653E+013 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 5.87e-008 1.25 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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