Try beta.chemspider
6-Iodo-2,4(1H,3H)-pyrimidinedione
c1c(=O)[nH]c(=O)[nH]c1I
InChI=1S/C4H3IN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)
KSLZHGYKGYWHOO-UHFFFAOYSA-N
CSID:86729, http://www.chemspider.com/Chemical-Structure.86729.html (accessed 23:15, Apr 24, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.77 (Adapted Stein & Brown method) Melting Pt (deg C): 175.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-008 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 1496 log Kow used: -0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3295.4 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 : 1.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6342 Biowin2 (Non-Linear Model) : 0.4084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6733 (weeks-months) Biowin4 (Primary Survey Model) : 3.5044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0103 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7626 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): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 9.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 0.000491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.0378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7447 E-12 cm3/molecule-sec Half-Life = 1.862 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.342 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec Half-Life = 46.775 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.255 Log Koc: 0.917 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: -0.05 (estimated) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.286E+007 hours (3.453E+006 days) Half-Life from Model Lake : 9.04E+008 hours (3.767E+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 0.000214 43 1000 Water 45.9 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 981 hr
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