Try beta.chemspider
4-Amino-5-iodo-2(1H)-pyrimidinone
c1c(c(nc(=O)[nH]1)N)I
InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
UFVWJVAMULFOMC-UHFFFAOYSA-N
CSID:13643, http://www.chemspider.com/Chemical-Structure.13643.html (accessed 20:29, Apr 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.05 (Adapted Stein & Brown method) Melting Pt (deg C): 126.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000164 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): 5034 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 950 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 950.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.788E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -6.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7885 Biowin2 (Non-Linear Model) : 0.6799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6999 (weeks-months) Biowin4 (Primary Survey Model) : 3.5491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0528 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0528 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): 0.0219 Pa (0.000164 mm Hg) Log Koa (Koawin est ): 6.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000137 Octanol/air (Koa) model: 3.28E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00493 Mackay model : 0.0109 Octanol/air (Koa) model: 2.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.2360 E-12 cm3/molecule-sec Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 405 Log Koc: 2.607 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: -0.66 (estimated) Volatilization from Water: Henry LC: 4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.253E+005 hours (9389 days) Half-Life from Model Lake : 2.458E+006 hours (1.024E+005 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 0.0515 7.19 1000 Water 47 900 1000 Soil 52.8 1.8e+003 1000 Sediment 0.0904 8.1e+003 0 Persistence Time: 917 hr
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