- Double-bond stereo
(4Z)-5-Methyl-4-(1-{[3-(4-morpholinyl)propyl]amino}ethylidene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CC\1=NN(C(=O)/C1=C(/C)\NCCCN2CCOCC2)c3ccccc3
InChI=1S/C19H26N4O2/c1-15(20-9-6-10-22-11-13-25-14-12-22)18-16(2)21-23(19(18)24)17-7-4-3-5-8-17/h3-5,7-8,20H,6,9-14H2,1-2H3/b18-15-
PHJGTAZNPLUVCX-SDXDJHTJSA-N
CSID:5002082, http://www.chemspider.com/Chemical-Structure.5002082.html (accessed 07:46, Mar 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.82 (Adapted Stein & Brown method) Melting Pt (deg C): 209.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-010 (Modified Grain method) Subcooled liquid VP: 4.17E-008 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): 84.38 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.467E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -13.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3138 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2254 (months ) Biowin4 (Primary Survey Model) : 3.1041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0876 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1389 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): 5.56E-006 Pa (4.17E-008 mm Hg) Log Koa (Koawin est ): 16.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.54 Octanol/air (Koa) model: 4.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.4199 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.347 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4150 Log Koc: 3.618 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 = 1.023 (BCF = 10.55) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.351E+012 hours (1.813E+011 days) Half-Life from Model Lake : 4.747E+013 hours (1.978E+012 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 4.84e-008 0.94 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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