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- Double-bond stereo
(2E)-2-{[5-(4-Nitrophenyl)-2-furyl]methylene}-N-phenylhydrazinecarboxamide
[O-][N+](=O)c3ccc(c2oc(\C=N\NC(=O)Nc1ccccc1)cc2)cc3
InChI=1S/C18H14N4O4/c23-18(20-14-4-2-1-3-5-14)21-19-12-16-10-11-17(26-16)13-6-8-15(9-7-13)22(24)25/h1-12H,(H2,20,21,23)/b19-12+
DPZAXVKAUQJAIW-XDHOZWIPSA-N
CSID:5280199, http://www.chemspider.com/Chemical-Structure.5280199.html (accessed 19:24, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.65 (Adapted Stein & Brown method) Melting Pt (deg C): 231.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-011 (Modified Grain method) Subcooled liquid VP: 2.53E-009 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): 0.5885 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -12.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4038 Biowin2 (Non-Linear Model) : 0.0644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2774 (weeks-months) Biowin4 (Primary Survey Model) : 3.2388 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4371 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1764 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): 3.37E-007 Pa (2.53E-009 mm Hg) Log Koa (Koawin est ): 16.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89 Octanol/air (Koa) model: 8.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.4027 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.992E+004 Log Koc: 5.000 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 = 2.573 (BCF = 374.3) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 1.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.365E+010 hours (3.486E+009 days) Half-Life from Model Lake : 9.126E+011 hours (3.802E+010 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 4.98e-005 2.37 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.93e+003 hr
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