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- Double-bond stereo
5-[(E)-2-Bromovinyl]-2,4(1H,3H)-pyrimidinedione
c1c(c(=O)[nH]c(=O)[nH]1)/C=C/Br
InChI=1S/C6H5BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h1-3H,(H2,8,9,10,11)/b2-1+
BLXGZIDBSXVMLU-OWOJBTEDSA-N
CSID:599771, http://www.chemspider.com/Chemical-Structure.599771.html (accessed 23:52, Jun 26, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.59 (Adapted Stein & Brown method) Melting Pt (deg C): 180.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-006 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): 981.8 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2548.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -9.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5981 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7485 (weeks-months) Biowin4 (Primary Survey Model) : 3.5700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1818 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9746 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): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 9.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 0.000537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.0412 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3740 E-12 cm3/molecule-sec Half-Life = 0.864 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.373 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113400 E-17 cm3/molecule-sec Half-Life = 10.106 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.03 Log Koc: 1.478 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 = 0.500 (BCF = 3.162) log Kow used: 0.29 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.956E+007 hours (1.649E+006 days) Half-Life from Model Lake : 4.316E+008 hours (1.798E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000519 19.1 1000 Water 45.2 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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