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- Double-bond stereo
(5E)-5-(3-Allyl-4,5-diethoxybenzylidene)-3-(3-chlorophenyl)-2,4-imidazolidinedione
CCOc1cc(cc(c1OCC)CC=C)/C=C/2\C(=O)N(C(=O)N2)c3cccc(c3)Cl
InChI=1S/C23H23ClN2O4/c1-4-8-16-11-15(13-20(29-5-2)21(16)30-6-3)12-19-22(27)26(23(28)25-19)18-10-7-9-17(24)14-18/h4,7,9-14H,1,5-6,8H2,2-3H3,(H,25,28)/b19-12+
STXBVAHRNSUILU-XDHOZWIPSA-N
CSID:4880498, http://www.chemspider.com/Chemical-Structure.4880498.html (accessed 09:46, May 4, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.96 (Adapted Stein & Brown method) Melting Pt (deg C): 270.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-014 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 0.05946 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5023e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.051E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -9.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6804 Biowin2 (Non-Linear Model) : 0.5012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8581 (months ) Biowin4 (Primary Survey Model) : 3.1522 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0432 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3058 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): 2.19E-009 Pa (1.64E-011 mm Hg) Log Koa (Koawin est ): 15.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+003 Octanol/air (Koa) model: 475 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 = 111.0194 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 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 : 2.513E+004 Log Koc: 4.400 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 = 3.397 (BCF = 2496) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 2.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.582E+008 hours (1.909E+007 days) Half-Life from Model Lake : 4.999E+009 hours (2.083E+008 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.0283 1.81 1000 Water 6.43 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 38.6 1.3e+004 0 Persistence Time: 2.72e+003 hr
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