Try beta.chemspider
2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid
CC(C)C1(C(=O)N=C(N1)c2c(cccn2)C(=O)O)C
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
CLQMBPJKHLGMQK-UHFFFAOYSA-N
CSID:49445, http://www.chemspider.com/Chemical-Structure.49445.html (accessed 17:02, May 21, 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) = 1.57 Log Kow (Exper. database match) = 0.22 Exper. Ref: Comer,J et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.36 (Adapted Stein & Brown method) Melting Pt (deg C): 230.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-011 (Modified Grain method) MP (exp database): 171 deg C Subcooled liquid VP: 2.9E-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): 650.3 log Kow used: 0.22 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.13e+004 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3439.8 mg/L Wat Sol (Exper. database match) = 11300.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.742E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (exp database) Log Kaw used: -14.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6717 Biowin2 (Non-Linear Model) : 0.7409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2291 (months ) Biowin4 (Primary Survey Model) : 3.5118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4478 Biowin6 (MITI Non-Linear Model): 0.1933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1498 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): 3.87E-007 Pa (2.9E-009 mm Hg) Log Koa (Koawin est ): 14.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76 Octanol/air (Koa) model: 141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7528 E-12 cm3/molecule-sec Half-Life = 0.725 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.700 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 : 443.9 Log Koc: 2.647 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: 0.22 (expkow database) Volatilization from Water: Henry LC: 7.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+013 hours (5.57E+011 days) Half-Life from Model Lake : 1.458E+014 hours (6.076E+012 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 7.63e-008 17.4 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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