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- Double-bond stereo
2-Methyl-N-(4-{(1E)-N-[(4-nitrophenoxy)acetyl]ethanehydrazonoyl}phenyl)-3-furamide
Cc1c(cco1)C(=O)Nc2ccc(cc2)/C(=N/NC(=O)COc3ccc(cc3)[N+](=O)[O-])/C
InChI=1S/C22H20N4O6/c1-14(24-25-21(27)13-32-19-9-7-18(8-10-19)26(29)30)16-3-5-17(6-4-16)23-22(28)20-11-12-31-15(20)2/h3-12H,13H2,1-2H3,(H,23,28)(H,25,27)/b24-14+
SIFLSIUWCFZOEL-ZVHZXABRSA-N
CSID:12789463, http://www.chemspider.com/Chemical-Structure.12789463.html (accessed 03:42, May 6, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.10 (Adapted Stein & Brown method) Melting Pt (deg C): 295.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-016 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 0.1878 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63995 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.893E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -14.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6315 Biowin2 (Non-Linear Model) : 0.4550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8780 (months ) Biowin4 (Primary Survey Model) : 3.3237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2785 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1475 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): 8.56E-011 Pa (6.42E-013 mm Hg) Log Koa (Koawin est ): 18.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E+004 Octanol/air (Koa) model: 6.37E+005 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 = 72.9175 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.760 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.143E+004 Log Koc: 4.711 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 = 2.541 (BCF = 347.8) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.994E+012 hours (3.331E+011 days) Half-Life from Model Lake : 8.721E+013 hours (3.634E+012 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.00208 3.52 1000 Water 8.31 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.14 1.3e+004 0 Persistence Time: 2.93e+003 hr
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