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[3-(Adamantan-1-yl)-1-phenyl-1H-pyrazol-4-yl](1-piperazinyl)methanone
c1ccc(cc1)n2cc(c(n2)C34CC5CC(C3)CC(C5)C4)C(=O)N6CCNCC6
InChI=1S/C24H30N4O/c29-23(27-8-6-25-7-9-27)21-16-28(20-4-2-1-3-5-20)26-22(21)24-13-17-10-18(14-24)12-19(11-17)15-24/h1-5,16-19,25H,6-15H2
QNKZSKULWGRWPU-UHFFFAOYSA-N
CSID:2698576, http://www.chemspider.com/Chemical-Structure.2698576.html (accessed 06:26, May 11, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.88 (Adapted Stein & Brown method) Melting Pt (deg C): 230.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-011 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 3.284 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.691E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -15.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8698 Biowin2 (Non-Linear Model) : 0.7925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1163 (months ) Biowin4 (Primary Survey Model) : 3.3845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0617 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3249 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): 3.75E-007 Pa (2.81E-009 mm Hg) Log Koa (Koawin est ): 19.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01 Octanol/air (Koa) model: 5E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.6881 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.251E+005 Log Koc: 5.512 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 = 2.030 (BCF = 107.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 4.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.716E+014 hours (1.132E+013 days) Half-Life from Model Lake : 2.963E+015 hours (1.235E+014 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 9.9e-009 1.72 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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