Try beta.chemspider
- Double-bond stereo
(3Z,6Z)-3-Benzylidene-6-{[5-(2-methyl-2-propanyl)-1H-imidazol-4-yl]methylene}-2,5-piperazinedione
CC(C)(C)c1c(nc[nH]1)/C=c\2/c(=O)[nH]/c(=C\c3ccccc3)/c(=O)[nH]2
InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
UNRCMCRRFYFGFX-TYPNBTCFSA-N
CSID:8125252, http://www.chemspider.com/Chemical-Structure.8125252.html (accessed 04:51, Jul 2, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.36 (Adapted Stein & Brown method) Melting Pt (deg C): 292.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-015 (Modified Grain method) Subcooled liquid VP: 9.71E-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): 35.08 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9563.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.287E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -12.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9519 Biowin2 (Non-Linear Model) : 0.9756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1572 (months ) Biowin4 (Primary Survey Model) : 3.6247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0952 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3741 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): 1.29E-010 Pa (9.71E-013 mm Hg) Log Koa (Koawin est ): 15.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+004 Octanol/air (Koa) model: 429 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 = 90.4364 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.419 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 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 : 1.214E+004 Log Koc: 4.084 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 = 1.400 (BCF = 25.1) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 7.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.428E+011 hours (5.95E+009 days) Half-Life from Model Lake : 1.558E+012 hours (6.491E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.0331 1.98 1000 Water 15.4 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 0.209 1.3e+004 0 Persistence Time: 1.82e+003 hr
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