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N-(2,4,4-Trimethyl-2-pentanyl)-2-pyrazinecarboxamide
CC(C)(C)CC(C)(C)NC(=O)c1cnccn1
InChI=1S/C13H21N3O/c1-12(2,3)9-13(4,5)16-11(17)10-8-14-6-7-15-10/h6-8H,9H2,1-5H3,(H,16,17)
ILWKEIQFKIZJMT-UHFFFAOYSA-N
CSID:1031317, http://www.chemspider.com/Chemical-Structure.1031317.html (accessed 16:52, Apr 25, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.85 (Adapted Stein & Brown method) Melting Pt (deg C): 154.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-006 (Modified Grain method) Subcooled liquid VP: 3.37E-005 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): 57.83 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.674E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -9.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4778 Biowin2 (Non-Linear Model) : 0.2520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2007 (months ) Biowin4 (Primary Survey Model) : 3.4068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3500 Biowin6 (MITI Non-Linear Model): 0.1548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0584 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): 0.00449 Pa (3.37E-005 mm Hg) Log Koa (Koawin est ): 12.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000668 Octanol/air (Koa) model: 0.444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0235 Mackay model : 0.0507 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9591 E-12 cm3/molecule-sec Half-Life = 1.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.9 Log Koc: 2.426 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 = 1.728 (BCF = 53.4) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.702E+007 hours (1.959E+006 days) Half-Life from Model Lake : 5.13E+008 hours (2.137E+007 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 9.8e-005 32.3 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.363 1.3e+004 0 Persistence Time: 2.74e+003 hr
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