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- Double-bond stereo
[3-{(E)-[(5-Nitro-2-furyl)methylene]amino}-2-oxotetrahydro-1(2H)-pyrimidinyl]methyl cyclohexanecarboxylate
O=[N+]([O-])c3oc(/C=N/N2C(=O)N(COC(=O)C1CCCCC1)CCC2)cc3
InChI=1S/C17H22N4O6/c22-16(13-5-2-1-3-6-13)26-12-19-9-4-10-20(17(19)23)18-11-14-7-8-15(27-14)21(24)25/h7-8,11,13H,1-6,9-10,12H2/b18-11+
YJTSORYJNKURQF-WOJGMQOQSA-N
CSID:7851452, http://www.chemspider.com/Chemical-Structure.7851452.html (accessed 22:20, Apr 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.94 (Adapted Stein & Brown method) Melting Pt (deg C): 212.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-010 (Modified Grain method) Subcooled liquid VP: 2.92E-008 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): 2.568 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.797E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -11.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4365 Biowin2 (Non-Linear Model) : 0.3114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3336 (weeks-months) Biowin4 (Primary Survey Model) : 3.4224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0311 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2586 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): 3.89E-006 Pa (2.92E-008 mm Hg) Log Koa (Koawin est ): 14.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.771 Octanol/air (Koa) model: 72.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8842 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.101E+004 Log Koc: 4.322 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.406E-002 L/mol-sec Kb Half-Life at pH 8: 95.429 days Kb Half-Life at pH 7: 2.613 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.842 (BCF = 69.55) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.861E+009 hours (2.859E+008 days) Half-Life from Model Lake : 7.485E+010 hours (3.119E+009 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 5.41e-005 6.28 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.542 8.1e+003 0 Persistence Time: 1.82e+003 hr
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