Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(4S)-4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-3-quinolinecarboxylic acid
CC(C)[C@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m0/s1
CABMTIJINOIHOD-KRWDZBQOSA-N
CSID:794974, http://www.chemspider.com/Chemical-Structure.794974.html (accessed 13:10, 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) = 2.90 Log Kow (Exper. database match) = 1.86 Exper. Ref: Chamberlain,K et al. (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.26 (Adapted Stein & Brown method) Melting Pt (deg C): 263.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-013 (Modified Grain method) MP (exp database): 221 deg C Subcooled liquid VP: 4.23E-011 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): 271.8 log Kow used: 1.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 90 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); avg Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.614 mg/L Wat Sol (Exper. database match) = 90.00 Exper. Ref: TOMLIN,C (1997); avg ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.109E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (exp database) Log Kaw used: -15.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8024 Biowin2 (Non-Linear Model) : 0.8785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3327 (weeks-months) Biowin4 (Primary Survey Model) : 3.4583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3488 Biowin6 (MITI Non-Linear Model): 0.1022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6822 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): 5.64E-009 Pa (4.23E-011 mm Hg) Log Koa (Koawin est ): 17.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 532 Octanol/air (Koa) model: 6.3E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4447 E-12 cm3/molecule-sec Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4929 Log Koc: 3.693 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: 1.86 (expkow database) Volatilization from Water: Henry LC: 6.91E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.495E+014 hours (6.229E+012 days) Half-Life from Model Lake : 1.631E+015 hours (6.796E+013 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 8.09e-007 12.6 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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