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1-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]sulfonyl}piperazine
Cc1c(c(n(n1)c2ccccc2)Cl)CN3CCN(CC3)S(=O)(=O)c4ccccc4C(F)(F)F
InChI=1S/C22H22ClF3N4O2S/c1-16-18(21(23)30(27-16)17-7-3-2-4-8-17)15-28-11-13-29(14-12-28)33(31,32)20-10-6-5-9-19(20)22(24,25)26/h2-10H,11-15H2,1H3
QXJXHZNXONRMFW-UHFFFAOYSA-N
CSID:10921832, http://www.chemspider.com/Chemical-Structure.10921832.html (accessed 18:21, May 19, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.56 (Adapted Stein & Brown method) Melting Pt (deg C): 244.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-012 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 3.025 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.688E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -13.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2153 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0693 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3365 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6601 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1409 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): 6.84E-008 Pa (5.13E-010 mm Hg) Log Koa (Koawin est ): 17.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.9 Octanol/air (Koa) model: 6.64E+004 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 = 90.1378 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.66E+006 Log Koc: 6.425 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 = 2.356 (BCF = 226.8) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 8.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.55E+012 hours (6.456E+010 days) Half-Life from Model Lake : 1.69E+013 hours (7.043E+011 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 4.03e-006 2.85 1000 Water 4.08 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.62 3.89e+004 0 Persistence Time: 8.09e+003 hr
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