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- Double-bond stereo
N'-[(E)-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}methylene]-2-(4-nitrophenoxy)acetohydrazide
COC1=C(C=CC(=C1)/C=N/NC(=O)COC2=CC=C(C=C2)[N+](=O)[O-])OCC(=O)N3CCOCC3
InChI=1S/C22H24N4O8/c1-31-20-12-16(2-7-19(20)34-15-22(28)25-8-10-32-11-9-25)13-23-24-21(27)14-33-18-5-3-17(4-6-18)26(29)30/h2-7,12-13H,8-11,14-15H2,1H3,(H,24,27)/b23-13+
VICBZSZMAIAUJF-YDZHTSKRSA-N
CSID:7873685, http://www.chemspider.com/Chemical-Structure.7873685.html (accessed 05:00, Jun 13, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.48 (Adapted Stein & Brown method) Melting Pt (deg C): 291.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-015 (Modified Grain method) Subcooled liquid VP: 1.09E-012 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): 212 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 826.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.460E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -17.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4761 Biowin2 (Non-Linear Model) : 0.4497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7483 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0587 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8116 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): 1.45E-010 Pa (1.09E-012 mm Hg) Log Koa (Koawin est ): 17.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+004 Octanol/air (Koa) model: 2.45E+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 = 119.4553 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.074 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.092E+004 Log Koc: 4.321 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: 0.37 (estimated) Volatilization from Water: Henry LC: 5.75E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.213E+016 hours (9.222E+014 days) Half-Life from Model Lake : 2.414E+017 hours (1.006E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 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 8.86e-007 2.15 1000 Water 52.2 4.32e+003 1000 Soil 47.7 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
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