Try beta.chemspider
- Double-bond stereo
(5Z)-1-Methyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CN1C(=O)/C(=C\c2ccc(o2)c3ccccc3[N+](=O)[O-])/C(=O)NC1=S
InChI=1S/C16H11N3O5S/c1-18-15(21)11(14(20)17-16(18)25)8-9-6-7-13(24-9)10-4-2-3-5-12(10)19(22)23/h2-8H,1H3,(H,17,20,25)/b11-8-
SIPPFJUORWOVHG-FLIBITNWSA-N
CSID:4595678, http://www.chemspider.com/Chemical-Structure.4595678.html (accessed 12:17, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.91 (Adapted Stein & Brown method) Melting Pt (deg C): 282.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-015 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 8.826 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.914E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -12.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6927 Biowin2 (Non-Linear Model) : 0.6918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1315 (months ) Biowin4 (Primary Survey Model) : 3.6347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2294 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2394 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): 5.09E-010 Pa (3.82E-012 mm Hg) Log Koa (Koawin est ): 15.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E+003 Octanol/air (Koa) model: 460 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 = 80.8628 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.587 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2895 Log Koc: 3.462 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 = 1.475 (BCF = 29.83) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 8.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+011 hours (5.356E+009 days) Half-Life from Model Lake : 1.402E+012 hours (5.843E+010 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0163 2.56 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.213 1.3e+004 0 Persistence Time: 2.24e+003 hr
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