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- Double-bond stereo
2-[4-(4-Methylbenzyl)-1-piperazinyl]-N'-[(E)-(4-propoxyphenyl)methylene]acetohydrazide
O=C(N/N=C/c1ccc(OCCC)cc1)CN3CCN(Cc2ccc(cc2)C)CC3
InChI=1S/C24H32N4O2/c1-3-16-30-23-10-8-21(9-11-23)17-25-26-24(29)19-28-14-12-27(13-15-28)18-22-6-4-20(2)5-7-22/h4-11,17H,3,12-16,18-19H2,1-2H3,(H,26,29)/b25-17+
QCAVRSSSPHSDPX-KOEQRZSOSA-N
CSID:7942855, http://www.chemspider.com/Chemical-Structure.7942855.html (accessed 12:27, Apr 29, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.62 (Adapted Stein & Brown method) Melting Pt (deg C): 245.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-012 (Modified Grain method) Subcooled liquid VP: 4.28E-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): 3.45 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.01 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 : 6.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.696E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -14.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3291 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6538 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6909 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2084 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7267 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): 5.71E-008 Pa (4.28E-010 mm Hg) Log Koa (Koawin est ): 17.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.6 Octanol/air (Koa) model: 2.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.0359 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 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 : 1.573E+006 Log Koc: 6.197 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 = 1.910 (BCF = 81.35) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 6.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.838E+013 hours (7.657E+011 days) Half-Life from Model Lake : 2.005E+014 hours (8.353E+012 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 4.06e-007 1.07 1000 Water 5.1 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.408 3.89e+004 0 Persistence Time: 7.4e+003 hr
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