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5-(1-Azidovinyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]-2,4(1H,3H)-pyrimidinedione
C=C(c1cn(c(=O)[nH]c1=O)CCC(CO)CO)N=[N+]=[N-]
InChI=1S/C11H15N5O4/c1-7(14-15-12)9-4-16(11(20)13-10(9)19)3-2-8(5-17)6-18/h4,8,17-18H,1-3,5-6H2,(H,13,19,20)
FSGIPDYNBSXLMK-UHFFFAOYSA-N
CSID:2274115, http://www.chemspider.com/Chemical-Structure.2274115.html (accessed 21:55, Apr 25, 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) = -6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.36 (Adapted Stein & Brown method) Melting Pt (deg C): 323.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-022 (Modified Grain method) Subcooled liquid VP: 1.02E-018 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): 1e+006 log Kow used: -6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8227.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.638E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.73 (KowWin est) Log Kaw used: -22.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.7749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8953 (weeks ) Biowin4 (Primary Survey Model) : 3.6994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3509 Biowin6 (MITI Non-Linear Model): 0.1603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3814 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): 1.36E-016 Pa (1.02E-018 mm Hg) Log Koa (Koawin est ): 15.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+010 Octanol/air (Koa) model: 511 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 = 43.9950 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.917 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 10 Log Koc: 1.000 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: -6.73 (estimated) Volatilization from Water: Henry LC: 2.19E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.492E+020 hours (1.872E+019 days) Half-Life from Model Lake : 4.9E+021 hours (2.042E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000119 4.98 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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