- Double-bond stereo
(5Z)-5-Benzylidene-2,4-imidazolidinedione
c1ccc(cc1)/C=C\2/C(=O)NC(=O)N2
InChI=1S/C10H8N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)/b8-6-
UDTSPKADQGPZFS-VURMDHGXSA-N
CSID:4645552, http://www.chemspider.com/Chemical-Structure.4645552.html (accessed 08:33, Mar 28, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.31 (Adapted Stein & Brown method) Melting Pt (deg C): 189.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.16E-009 (Modified Grain method) Subcooled liquid VP: 4.83E-007 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): 1968 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 187.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -8.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7860 Biowin2 (Non-Linear Model) : 0.8943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8053 (weeks ) Biowin4 (Primary Survey Model) : 3.5811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1996 Biowin6 (MITI Non-Linear Model): 0.0930 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5036 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): 6.44E-005 Pa (4.83E-007 mm Hg) Log Koa (Koawin est ): 10.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0466 Octanol/air (Koa) model: 0.00346 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.217 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0822 E-12 cm3/molecule-sec Half-Life = 0.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.812 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 227.6 Log Koc: 2.357 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 = 0.568 (BCF = 3.699) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 7.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.036E+007 hours (4.318E+005 days) Half-Life from Model Lake : 1.131E+008 hours (4.711E+006 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0052 6.16 1000 Water 27.2 360 1000 Soil 72.7 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 666 hr
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