N-Butyl-2-methyl-N-(4-methyl-1,3-oxazol-2-yl)propanamide
CCCCN(c1nc(co1)C)C(=O)C(C)C
InChI=1S/C12H20N2O2/c1-5-6-7-14(11(15)9(2)3)12-13-10(4)8-16-12/h8-9H,5-7H2,1-4H3
VMBNXRJYPJRJIU-UHFFFAOYSA-N
CSID:38408, http://www.chemspider.com/Chemical-Structure.38408.html (accessed 06:24, Apr 20, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.54 (Adapted Stein & Brown method) Melting Pt (deg C): 104.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000554 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): 39.57 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 484.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.959E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -7.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0140 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8728 (weeks ) Biowin4 (Primary Survey Model) : 3.9301 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3199 Biowin6 (MITI Non-Linear Model): 0.1995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8433 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): 0.0739 Pa (0.000554 mm Hg) Log Koa (Koawin est ): 10.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E-005 Octanol/air (Koa) model: 0.021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00146 Mackay model : 0.00324 Octanol/air (Koa) model: 0.627 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5185 E-12 cm3/molecule-sec Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.700 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 850.5 Log Koc: 2.930 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 = 1.930 (BCF = 85.04) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 7.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.168E+006 hours (4.865E+004 days) Half-Life from Model Lake : 1.274E+007 hours (5.307E+005 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.0129 11.4 1000 Water 16.3 360 1000 Soil 83 720 1000 Sediment 0.617 3.24e+003 0 Persistence Time: 777 hr
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