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[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl](4-morpholinyl)methanone
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Cl)C(=O)N4CCOCC4
InChI=1S/C20H18ClN3O2/c21-16-8-6-15(7-9-16)19-18(20(25)23-10-12-26-13-11-23)14-24(22-19)17-4-2-1-3-5-17/h1-9,14H,10-13H2
XBJBGVHXQYVYPJ-UHFFFAOYSA-N
CSID:911342, http://www.chemspider.com/Chemical-Structure.911342.html (accessed 05:36, Jul 9, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.70 (Adapted Stein & Brown method) Melting Pt (deg C): 225.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-011 (Modified Grain method) Subcooled liquid VP: 5.76E-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): 30.25 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.608E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -15.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3809 Biowin2 (Non-Linear Model) : 0.0403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1388 (months ) Biowin4 (Primary Survey Model) : 3.3523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0868 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6075 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): 7.68E-007 Pa (5.76E-009 mm Hg) Log Koa (Koawin est ): 17.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91 Octanol/air (Koa) model: 2.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7499 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5120 Log Koc: 3.709 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 = 1.286 (BCF = 19.34) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+014 hours (4.499E+012 days) Half-Life from Model Lake : 1.178E+015 hours (4.908E+013 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 1.34e-008 3.68 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.43e+003 hr
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