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- Double-bond stereo
(2E)-3-[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-{4-[2-(4-morpholinyl)-2-oxoethyl]-1-piperazinyl}-2-propen-1-one
Cc1c(c(n(n1)Cc2ccccc2Cl)C)/C=C/C(=O)N3CCN(CC3)CC(=O)N4CCOCC4
InChI=1S/C25H32ClN5O3/c1-19-22(20(2)31(27-19)17-21-5-3-4-6-23(21)26)7-8-24(32)29-11-9-28(10-12-29)18-25(33)30-13-15-34-16-14-30/h3-8H,9-18H2,1-2H3/b8-7+
BRNQTLGKGYESOJ-BQYQJAHWSA-N
CSID:11083071, http://www.chemspider.com/Chemical-Structure.11083071.html (accessed 18:41, Apr 29, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.38 (Adapted Stein & Brown method) Melting Pt (deg C): 273.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-014 (Modified Grain method) Subcooled liquid VP: 1.25E-011 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): 23.65 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.300E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -17.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3108 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3969 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9573 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2780 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2478 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 19.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 6.65E+006 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 = 232.7415 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 235.4015 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.551 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.545 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 : 4.289E+004 Log Koc: 4.632 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 = 0.716 (BCF = 5.202) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 6.24E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+016 hours (8.619E+014 days) Half-Life from Model Lake : 2.257E+017 hours (9.402E+015 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 4.42e-008 1.06 1000 Water 27.9 4.32e+003 1000 Soil 72 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.62e+003 hr
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