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1-Hydroxy-6-(2-hydroxy-2-butanyl)-3-isobutyl-2(1H)-pyrazinone
CCC(C)(c1cnc(c(=O)n1O)CC(C)C)O
InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3
ARNQMQXMJRUMRP-UHFFFAOYSA-N
CSID:66328, http://www.chemspider.com/Chemical-Structure.66328.html (accessed 00:52, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.43 (Adapted Stein & Brown method) Melting Pt (deg C): 166.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-009 (Modified Grain method) Subcooled liquid VP: 4.02E-008 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): 566.1 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.875E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -11.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4492 Biowin2 (Non-Linear Model) : 0.1065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4560 (weeks-months) Biowin4 (Primary Survey Model) : 3.3476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1208 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0038 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): 5.36E-006 Pa (4.02E-008 mm Hg) Log Koa (Koawin est ): 13.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.56 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8584 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.218 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 205 Log Koc: 2.312 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 = 0.810 (BCF = 6.453) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 3.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.776E+010 hours (1.156E+009 days) Half-Life from Model Lake : 3.028E+011 hours (1.262E+010 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 8.45e-006 4.32 1000 Water 23.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.4e+003 hr
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