Try beta.chemspider
- Double-bond stereo
6-Hydroxy-5-nitro-2-[(E)-2-(3-pyridinyl)vinyl]-4(3H)-pyrimidinone
c1cc(cnc1)/C=C/c2[nH]c(=O)c(c(n2)O)[N+](=O)[O-]
InChI=1S/C11H8N4O4/c16-10-9(15(18)19)11(17)14-8(13-10)4-3-7-2-1-5-12-6-7/h1-6H,(H2,13,14,16,17)/b4-3+
DGUKINSFYXIMIL-ONEGZZNKSA-N
CSID:4839032, http://www.chemspider.com/Chemical-Structure.4839032.html (accessed 08:40, May 23, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.65 (Adapted Stein & Brown method) Melting Pt (deg C): 246.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-015 (Modified Grain method) Subcooled liquid VP: 1.06E-012 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): 2640 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6992e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.421E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -16.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8380 Biowin2 (Non-Linear Model) : 0.8153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5157 (weeks-months) Biowin4 (Primary Survey Model) : 3.7885 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2375 Biowin6 (MITI Non-Linear Model): 0.0466 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5133 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): 1.41E-010 Pa (1.06E-012 mm Hg) Log Koa (Koawin est ): 17.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+004 Octanol/air (Koa) model: 7.03E+004 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 = 67.1379 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.7379 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.912 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.067500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.117500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.074 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.989 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 153.2 Log Koc: 2.185 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: 0.59 (estimated) Volatilization from Water: Henry LC: 3.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.845E+015 hours (1.185E+014 days) Half-Life from Model Lake : 3.103E+016 hours (1.293E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.24e-006 3.33 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
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