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- Double-bond stereo
2-[(4-Methoxybenzyl)sulfanyl]-N'-[(E)-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}methylene]acetohydrazide
O=C(N1CCCCC1)COc3ccc(\C=N\NC(=O)CSCc2ccc(OC)cc2)cc3
InChI=1S/C24H29N3O4S/c1-30-21-9-7-20(8-10-21)17-32-18-23(28)26-25-15-19-5-11-22(12-6-19)31-16-24(29)27-13-3-2-4-14-27/h5-12,15H,2-4,13-14,16-18H2,1H3,(H,26,28)/b25-15+
LHZWZXSVKOTJPW-MFKUBSTISA-N
CSID:7839725, http://www.chemspider.com/Chemical-Structure.7839725.html (accessed 00:43, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.47 (Adapted Stein & Brown method) Melting Pt (deg C): 279.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-015 (Modified Grain method) Subcooled liquid VP: 5.33E-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): 1.327 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.700E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -14.598 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0046 Biowin2 (Non-Linear Model) : 0.9765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0220 (months ) Biowin4 (Primary Survey Model) : 3.5501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0721 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7411 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): 7.11E-010 Pa (5.33E-012 mm Hg) Log Koa (Koawin est ): 18.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22E+003 Octanol/air (Koa) model: 3.3E+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 = 107.7273 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.191 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 : 6.024E+005 Log Koc: 5.780 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 = 2.019 (BCF = 104.4) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 6.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.025E+013 hours (8.439E+011 days) Half-Life from Model Lake : 2.21E+014 hours (9.206E+012 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 9.88e-005 2.38 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.85 1.3e+004 0 Persistence Time: 2.83e+003 hr
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