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1,3-Dimethyl-5-({5-[3-nitro-4-(1-piperidinyl)phenyl]-2-furyl}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)[N+](=O)[O-])N4CCCCC4)C(=O)N(C1=O)C
InChI=1S/C22H22N4O6/c1-23-20(27)16(21(28)24(2)22(23)29)13-15-7-9-19(32-15)14-6-8-17(18(12-14)26(30)31)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11H2,1-2H3
BAKVTOCRNSYWCN-UHFFFAOYSA-N
CSID:2200967, http://www.chemspider.com/Chemical-Structure.2200967.html (accessed 02:45, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.43 (Adapted Stein & Brown method) Melting Pt (deg C): 309.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-017 (Modified Grain method) Subcooled liquid VP: 9.92E-014 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): 0.4934 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.389E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -16.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0285 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8059 (months ) Biowin4 (Primary Survey Model) : 2.8188 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7179 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7627 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): 1.32E-011 Pa (9.92E-014 mm Hg) Log Koa (Koawin est ): 20.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+005 Octanol/air (Koa) model: 3.33E+007 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 = 101.1894 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 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 : 1.97E+004 Log Koc: 4.295 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 = 2.152 (BCF = 141.8) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 9.02E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+015 hours (5.663E+013 days) Half-Life from Model Lake : 1.483E+016 hours (6.178E+014 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 9.27e-005 2.13 1000 Water 8.89 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.86e+003 hr
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