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2-(4-Bromo-3-methyl-1H-pyrazol-1-yl)-N-(4-methyl-1-piperazinyl)acetamide
Cc1c(cn(n1)CC(=O)NN2CCN(CC2)C)Br
InChI=1S/C11H18BrN5O/c1-9-10(12)7-17(13-9)8-11(18)14-16-5-3-15(2)4-6-16/h7H,3-6,8H2,1-2H3,(H,14,18)
QUQYSQNQRDDFCM-UHFFFAOYSA-N
CSID:3957977, http://www.chemspider.com/Chemical-Structure.3957977.html (accessed 03:32, Jul 4, 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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.05 (Adapted Stein & Brown method) Melting Pt (deg C): 183.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-008 (Modified Grain method) Subcooled liquid VP: 9.71E-007 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): 349.3 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 3.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.561E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -14.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3361 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0348 (months ) Biowin4 (Primary Survey Model) : 2.8815 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3412 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2396 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): 0.000129 Pa (9.71E-007 mm Hg) Log Koa (Koawin est ): 15.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0232 Octanol/air (Koa) model: 282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.456 Mackay model : 0.65 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.1181 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 586.2 Log Koc: 2.768 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 = 0.500 (BCF = 3.162) log Kow used: 0.16 (estimated) Volatilization from Water: Henry LC: 3.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.391E+013 hours (1.413E+012 days) Half-Life from Model Lake : 3.7E+014 hours (1.541E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.51e-010 1.78 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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