1,5-Dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1c(c(=O)n(n1C)c2ccccc2)CN3CCOC(C3C)c4ccccc4
InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3
OOGNFQMTGRZRAB-UHFFFAOYSA-N
CSID:36216, http://www.chemspider.com/Chemical-Structure.36216.html (accessed 00:06, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.49 (Adapted Stein & Brown method) Melting Pt (deg C): 222.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-010 (Modified Grain method) MP (exp database): 149.5 deg C Subcooled liquid VP: 8.29E-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): 80.84 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23003 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 : 3.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.759E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -13.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2714 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1455 (months ) Biowin4 (Primary Survey Model) : 3.0152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3193 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3942 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): 1.11E-006 Pa (8.29E-009 mm Hg) Log Koa (Koawin est ): 15.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71 Octanol/air (Koa) model: 1.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.5537 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.334E+004 Log Koc: 4.368 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 = 0.848 (BCF = 7.051) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 3.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.994E+012 hours (1.247E+011 days) Half-Life from Model Lake : 3.266E+013 hours (1.361E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 6.39e-008 0.989 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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