- Double-bond stereo
N'-[(E)-{3-Ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylene]-2-(4-morpholinyl)acetohydrazide
O=C(N/N=C/c2ccc(OCc1ccc(F)cc1)c(OCC)c2)CN3CCOCC3
InChI=1S/C22H26FN3O4/c1-2-29-21-13-18(14-24-25-22(27)15-26-9-11-28-12-10-26)5-8-20(21)30-16-17-3-6-19(23)7-4-17/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,25,27)/b24-14+
YWDJUHZUNVEBOF-ZVHZXABRSA-N
CSID:7915682, http://www.chemspider.com/Chemical-Structure.7915682.html (accessed 09:52, Mar 28, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.97 (Adapted Stein & Brown method) Melting Pt (deg C): 239.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-012 (Modified Grain method) Subcooled liquid VP: 9.08E-010 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): 36.18 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 505.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.558E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -14.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5490 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4944 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1183 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0292 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2899 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): 1.21E-007 Pa (9.08E-010 mm Hg) Log Koa (Koawin est ): 16.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.8 Octanol/air (Koa) model: 1.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.7507 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.687E+004 Log Koc: 4.671 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 = 0.951 (BCF = 8.94) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 7.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.664E+013 hours (6.935E+011 days) Half-Life from Model Lake : 1.816E+014 hours (7.566E+012 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 4.47e-007 1.2 1000 Water 19.7 4.32e+003 1000 Soil 80.2 8.64e+003 1000 Sediment 0.0962 3.89e+004 0 Persistence Time: 3.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight