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- Double-bond stereo
(5E)-5-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-2,4-imidazolidinedione
c1ccc2c(c1)c(cn2Cc3ccc(c(c3)Cl)Cl)/C=C/4\C(=O)NC(=O)N4
InChI=1S/C19H13Cl2N3O2/c20-14-6-5-11(7-15(14)21)9-24-10-12(13-3-1-2-4-17(13)24)8-16-18(25)23-19(26)22-16/h1-8,10H,9H2,(H2,22,23,25,26)/b16-8+
OQTSEUOSVAIXGM-LZYBPNLTSA-N
CSID:1110083, http://www.chemspider.com/Chemical-Structure.1110083.html (accessed 10:03, Apr 30, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.05 (Adapted Stein & Brown method) Melting Pt (deg C): 280.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-015 (Modified Grain method) Subcooled liquid VP: 4.84E-012 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): 0.1217 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0078124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.044E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1988 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9324 (months ) Biowin4 (Primary Survey Model) : 2.9598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4083 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8128 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): 6.45E-010 Pa (4.84E-012 mm Hg) Log Koa (Koawin est ): 17.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65E+003 Octanol/air (Koa) model: 8.89E+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 = 166.9622 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.609E+005 Log Koc: 5.417 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 = 3.345 (BCF = 2211) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.589E+010 hours (3.995E+009 days) Half-Life from Model Lake : 1.046E+012 hours (4.359E+010 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00945 1.38 1000 Water 5.87 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 30.5 1.3e+004 0 Persistence Time: 3.22e+003 hr
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