Try beta.chemspider
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-isobutylphenyl)propanamide
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C(C)c3ccc(cc3)CC(C)C
InChI=1S/C24H29N3O2/c1-16(2)15-19-11-13-20(14-12-19)17(3)23(28)25-22-18(4)26(5)27(24(22)29)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3,(H,25,28)
UQJBNWBTLQJPTG-UHFFFAOYSA-N
CSID:2936575, http://www.chemspider.com/Chemical-Structure.2936575.html (accessed 04:53, Jun 1, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.23 (Adapted Stein & Brown method) Melting Pt (deg C): 251.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.43E-013 (Modified Grain method) Subcooled liquid VP: 1.9E-010 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): 1.485 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 702.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.231E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -9.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0087 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1521 (months ) Biowin4 (Primary Survey Model) : 3.3561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3661 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1393 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): 2.53E-008 Pa (1.9E-010 mm Hg) Log Koa (Koawin est ): 13.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 12.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8627 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.861 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.528E+005 Log Koc: 5.184 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 = 2.335 (BCF = 216.5) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 4.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.853E+008 hours (1.189E+007 days) Half-Life from Model Lake : 3.113E+009 hours (1.297E+008 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0583 4.63 1000 Water 10.9 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 2.82 1.3e+004 0 Persistence Time: 2.15e+003 hr
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