- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,6Z)-3-Benzyl-6-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylene}-2,5-piperazinedione
CC(C)(C=C)C1=C(N=CN1)/C=C\2/C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3
InChI=1S/C20H22N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-9,11-12,15H,1,10H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b16-11-/t15-/m0/s1
GWMHBVLPNWHWGW-CNYBTUBUSA-N
CSID:7974262, http://www.chemspider.com/Chemical-Structure.7974262.html (accessed 07:16, Apr 19, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.18 (Adapted Stein & Brown method) Melting Pt (deg C): 295.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.63E-016 (Modified Grain method) Subcooled liquid VP: 6.79E-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): 53.15 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1379.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.752E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -12.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9998 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0514 (months ) Biowin4 (Primary Survey Model) : 3.5359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0221 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5239 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): 9.05E-011 Pa (6.79E-013 mm Hg) Log Koa (Koawin est ): 14.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31E+004 Octanol/air (Koa) model: 97.5 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 = 112.3122 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs 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 : 2.413E+004 Log Koc: 4.382 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 = 1.161 (BCF = 14.49) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.765E+010 hours (2.819E+009 days) Half-Life from Model Lake : 7.38E+011 hours (3.075E+010 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.0495 1.92 1000 Water 20.1 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 1.49e+003 hr
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