- 2 of 2 defined stereocentres
1-[(3R,4S)-1-(2,3-Dichlorophenyl)-4-hydroxy-3-pentanyl]-1H-imidazole-4-carboxamide
C[C@@H]([C@@H](CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
HCJYSIGJDKNVRU-TVQRCGJNSA-N
CSID:395650, http://www.chemspider.com/Chemical-Structure.395650.html (accessed 03:15, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.08 (Adapted Stein & Brown method) Melting Pt (deg C): 231.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-014 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 9.636 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 528.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.084E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -14.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6433 Biowin2 (Non-Linear Model) : 0.1831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0606 (months ) Biowin4 (Primary Survey Model) : 3.2897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0720 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3878 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): 1.45E-009 Pa (1.09E-011 mm Hg) Log Koa (Koawin est ): 17.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+003 Octanol/air (Koa) model: 7.91E+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 = 49.9683 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.569 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 : 293.3 Log Koc: 2.467 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 = 1.224 (BCF = 16.76) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.525E+012 hours (2.719E+011 days) Half-Life from Model Lake : 7.118E+013 hours (2.966E+012 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000101 5.14 1000 Water 9.54 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.549 1.3e+004 0 Persistence Time: 2.79e+003 hr
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