Try beta.chemspider
- Double-bond stereo
(2E)-3-[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-1-(1-piperidinyl)-2-propen-1-one
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)/C=C/C(=O)N4CCCCC4
InChI=1S/C23H22FN3O/c24-20-12-9-18(10-13-20)23-19(11-14-22(28)26-15-5-2-6-16-26)17-27(25-23)21-7-3-1-4-8-21/h1,3-4,7-14,17H,2,5-6,15-16H2/b14-11+
FBGDQCIZFYVPOZ-SDNWHVSQSA-N
CSID:1124187, http://www.chemspider.com/Chemical-Structure.1124187.html (accessed 06:18, Jun 17, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.98 (Adapted Stein & Brown method) Melting Pt (deg C): 226.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-011 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 0.4602 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.768E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -13.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0971 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9303 (months ) Biowin4 (Primary Survey Model) : 3.5298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0676 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2150 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): 6.72E-007 Pa (5.04E-009 mm Hg) Log Koa (Koawin est ): 18.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46 Octanol/air (Koa) model: 9.16E+005 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 = 74.8377 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.4977 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 7.676E+005 Log Koc: 5.885 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 = 2.883 (BCF = 764.6) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 2.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.872E+012 hours (1.613E+011 days) Half-Life from Model Lake : 4.224E+013 hours (1.76E+012 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 3.31e-007 3.03 1000 Water 7.31 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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