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- Double-bond stereo
6-[(E)-2-{3-Ethoxy-4-[(3-methylbenzyl)oxy]phenyl}vinyl]-5-nitro-2,4(1H,3H)-pyrimidinedione
CCOc1cc(ccc1OCc2cccc(c2)C)/C=C/c3c(c(=O)[nH]c(=O)[nH]3)[N+](=O)[O-]
InChI=1S/C22H21N3O6/c1-3-30-19-12-15(7-9-17-20(25(28)29)21(26)24-22(27)23-17)8-10-18(19)31-13-16-6-4-5-14(2)11-16/h4-12H,3,13H2,1-2H3,(H2,23,24,26,27)/b9-7+
GPWYDNNIGMJTMB-VQHVLOKHSA-N
CSID:4672112, http://www.chemspider.com/Chemical-Structure.4672112.html (accessed 15:48, May 19, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.48 (Adapted Stein & Brown method) Melting Pt (deg C): 299.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-016 (Modified Grain method) Subcooled liquid VP: 3.84E-013 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): 0.2126 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.648E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -15.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8645 Biowin2 (Non-Linear Model) : 0.8879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0724 (months ) Biowin4 (Primary Survey Model) : 3.3225 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0516 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0556 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): 5.12E-011 Pa (3.84E-013 mm Hg) Log Koa (Koawin est ): 20.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+004 Octanol/air (Koa) model: 4.09E+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 = 55.1933 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.325 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.972000 E-17 cm3/molecule-sec Half-Life = 1.179 Days (at 7E11 mol/cm3) Half-Life = 28.296 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 : 3.186E+004 Log Koc: 4.503 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 = 2.566 (BCF = 368.5) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.55E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.725E+014 hours (1.969E+013 days) Half-Life from Model Lake : 5.154E+015 hours (2.148E+014 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 6.09e-005 3.99 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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