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- Double-bond stereo
(5Z)-1-(4-Bromophenyl)-5-[3-ethoxy-4-(2-propyn-1-yloxy)benzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CCOc1cc(ccc1OCC#C)/C=C\2/C(=O)NC(=S)N(C2=O)c3ccc(cc3)Br
InChI=1S/C22H17BrN2O4S/c1-3-11-29-18-10-5-14(13-19(18)28-4-2)12-17-20(26)24-22(30)25(21(17)27)16-8-6-15(23)7-9-16/h1,5-10,12-13H,4,11H2,2H3,(H,24,26,30)/b17-12-
CXAIFROOBQHIGX-ATVHPVEESA-N
CSID:1700802, http://www.chemspider.com/Chemical-Structure.1700802.html (accessed 13:44, Jul 9, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.58 (Adapted Stein & Brown method) Melting Pt (deg C): 308.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-017 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.1223 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.412E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -11.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0903 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7659 (months ) Biowin4 (Primary Survey Model) : 3.5591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2417 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7128 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): 1.68E-011 Pa (1.26E-013 mm Hg) Log Koa (Koawin est ): 16.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+005 Octanol/air (Koa) model: 7.36E+003 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 = 56.0628 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.289 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.103000 E-17 cm3/molecule-sec Half-Life = 0.545 Days (at 7E11 mol/cm3) Half-Life = 13.078 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 : 3274 Log Koc: 3.515 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 = 2.781 (BCF = 604.4) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 2.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.777E+010 hours (1.991E+009 days) Half-Life from Model Lake : 5.212E+011 hours (2.171E+010 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0667 3.39 1000 Water 10.9 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 2e+003 hr
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