Try beta.chemspider
1-[4-(Trifluoromethyl)benzyl]-1H-pyrazol-5-amine
FC(F)(F)c1ccc(cc1)Cn2nccc2N
InChI=1S/C11H10F3N3/c12-11(13,14)9-3-1-8(2-4-9)7-17-10(15)5-6-16-17/h1-6H,7,15H2
CQQNWCGDXGYYLR-UHFFFAOYSA-N
CSID:5475111, http://www.chemspider.com/Chemical-Structure.5475111.html (accessed 04:48, Jun 1, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.90 (Adapted Stein & Brown method) Melting Pt (deg C): 111.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-005 (Modified Grain method) Subcooled liquid VP: 0.000574 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): 255.4 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.929E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -6.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1215 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0182 (months ) Biowin4 (Primary Survey Model) : 3.1169 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1174 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0216 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): 0.0765 Pa (0.000574 mm Hg) Log Koa (Koawin est ): 8.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E-005 Octanol/air (Koa) model: 7.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00141 Mackay model : 0.00313 Octanol/air (Koa) model: 0.00561 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1309 Log Koc: 3.117 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 = 1.117 (BCF = 13.09) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 1.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.663E+004 hours (1943 days) Half-Life from Model Lake : 5.089E+005 hours (2.12E+004 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.0346 1.28 1000 Water 21.1 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 1.44e+003 hr
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