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- Double-bond stereo
- 1 of 1 defined stereocentres
(2E)-1-[(2R)-2-(2-Hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-one
c1ccc(cc1)c2c(c3ccccn3n2)/C=C/C(=O)N4CCCC[C@@H]4CCO
InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
OPLOPFHUHFGKMJ-JXOMPUQVSA-N
CSID:4943524, http://www.chemspider.com/Chemical-Structure.4943524.html (accessed 05:36, Apr 27, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.61 (Adapted Stein & Brown method) Melting Pt (deg C): 244.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-015 (Modified Grain method) Subcooled liquid VP: 1.52E-012 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): 2.3 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.379E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -17.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0658 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4972 (weeks-months) Biowin4 (Primary Survey Model) : 3.6458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1594 Biowin6 (MITI Non-Linear Model): 0.0263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7754 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): 2.03E-010 Pa (1.52E-012 mm Hg) Log Koa (Koawin est ): 21.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+004 Octanol/air (Koa) model: 1.55E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.3895 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.0495 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.222 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.535E+004 Log Koc: 4.404 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 = 1.603 (BCF = 40.11) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.68E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.233E+016 hours (1.764E+015 days) Half-Life from Model Lake : 4.618E+017 hours (1.924E+016 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.86e-007 2.29 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.81 8.1e+003 0 Persistence Time: 1.87e+003 hr
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