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{3-[4-(4-Methyl-1-piperazinyl)phenyl]-1H-pyrazol-1-yl}[4-(2-methyl-2-propanyl)phenyl]methanone
CC(C)(C)c1ccc(cc1)C(=O)n2ccc(n2)c3ccc(cc3)N4CCN(CC4)C
InChI=1S/C25H30N4O/c1-25(2,3)21-9-5-20(6-10-21)24(30)29-14-13-23(26-29)19-7-11-22(12-8-19)28-17-15-27(4)16-18-28/h5-14H,15-18H2,1-4H3
IADVXBXSAPFSTE-UHFFFAOYSA-N
CSID:1221893, http://www.chemspider.com/Chemical-Structure.1221893.html (accessed 05:27, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.78 (Adapted Stein & Brown method) Melting Pt (deg C): 225.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-011 (Modified Grain method) Subcooled liquid VP: 5.4E-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): 0.4882 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.144E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -10.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0385 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5879 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5375 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4247 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4005 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): 7.2E-007 Pa (5.4E-009 mm Hg) Log Koa (Koawin est ): 16.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17 Octanol/air (Koa) model: 8.13E+003 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 = 281.6578 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.342 Min 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 : 4.662E+004 Log Koc: 4.669 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 = 3.619 (BCF = 4155) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 3.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.903E+009 hours (1.626E+008 days) Half-Life from Model Lake : 4.257E+010 hours (1.774E+009 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 8.6e-005 0.912 1000 Water 1.78 4.32e+003 1000 Soil 68.1 8.64e+003 1000 Sediment 30.1 3.89e+004 0 Persistence Time: 1.15e+004 hr
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