- 2 of 2 defined stereocentres
1-[(3R,4S)-4-Hydroxy-1-(1-naphthyl)-3-pentanyl]-1H-imidazole-4-carboxamide
C[C@@H]([C@@H](CCc1cccc2c1cccc2)n3cc(nc3)C(=O)N)O
InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
OODDZQQDDOVCFD-SCLBCKFNSA-N
CSID:395649, http://www.chemspider.com/Chemical-Structure.395649.html (accessed 01:40, Dec 8, 2023)
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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.59 (Adapted Stein & Brown method) Melting Pt (deg C): 246.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-015 (Modified Grain method) Subcooled liquid VP: 9.91E-013 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): 15.59 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.054E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -14.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0171 Biowin2 (Non-Linear Model) : 0.9428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5154 (weeks-months) Biowin4 (Primary Survey Model) : 3.6475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0045 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9650 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): 1.32E-010 Pa (9.91E-013 mm Hg) Log Koa (Koawin est ): 18.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+004 Octanol/air (Koa) model: 3.46E+005 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 = 102.6459 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.250 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 : 1216 Log Koc: 3.085 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 = 1.137 (BCF = 13.71) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 2.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.569E+013 hours (1.487E+012 days) Half-Life from Model Lake : 3.894E+014 hours (1.622E+013 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.000329 2.5 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.467 8.1e+003 0 Persistence Time: 1.81e+003 hr
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