- Double-bond stereo
3-(Hydroxymethyl)-1-{(E)-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-ylidene]amino}-2,4-imidazolidinedione
c1cc(oc1/C=C/C=N/N2CC(=O)N(C2=O)CO)[N+](=O)[O-]
InChI=1S/C11H10N4O6/c16-7-13-9(17)6-14(11(13)18)12-5-1-2-8-3-4-10(21-8)15(19)20/h1-5,16H,6-7H2/b2-1+,12-5+
IKQHXERIXMQWQK-LYTCUFGASA-N
CSID:7889308, http://www.chemspider.com/Chemical-Structure.7889308.html (accessed 23:24, Apr 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) = -0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.62 (Adapted Stein & Brown method) Melting Pt (deg C): 220.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-013 (Modified Grain method) Subcooled liquid VP: 5.39E-011 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): 957.5 log Kow used: -0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2261.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.759E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.65 (KowWin est) Log Kaw used: -13.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4612 Biowin2 (Non-Linear Model) : 0.0718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5394 (weeks-months) Biowin4 (Primary Survey Model) : 3.4443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1423 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1570 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): 7.19E-009 Pa (5.39E-011 mm Hg) Log Koa (Koawin est ): 12.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 417 Octanol/air (Koa) model: 0.861 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4798 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.0798 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 66.16 Log Koc: 1.821 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: -0.65 (estimated) Volatilization from Water: Henry LC: 1.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.438E+011 hours (2.682E+010 days) Half-Life from Model Lake : 7.023E+012 hours (2.926E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000521 1.78 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 972 hr
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