Try beta.chemspider
2-[4-(4-Chlorobenzyl)-1-piperazinyl]-N'-(2-oxo-2H-indol-3-yl)acetohydrazide
c1ccc2=NC(=O)C(=c2c1)NNC(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl
InChI=1S/C21H22ClN5O2/c22-16-7-5-15(6-8-16)13-26-9-11-27(12-10-26)14-19(28)24-25-20-17-3-1-2-4-18(17)23-21(20)29/h1-8H,9-14H2,(H,24,28)(H,23,25,29)
PEFFQFDHNWXDMJ-UHFFFAOYSA-N
CSID:4601010, http://www.chemspider.com/Chemical-Structure.4601010.html (accessed 15:25, Jul 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.65 (Adapted Stein & Brown method) Melting Pt (deg C): 269.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-014 (Modified Grain method) Subcooled liquid VP: 2E-011 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): 68.33 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4209e+005 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 : 2.58E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.268E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -14.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0415 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5727 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5121 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9195 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8531 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): 2.67E-009 Pa (2E-011 mm Hg) Log Koa (Koawin est ): 16.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 1.65E+004 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 = 354.4581 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.726 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 2.689E+006 Log Koc: 6.430 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 = 0.722 (BCF = 5.277) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 2.58E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.606E+013 hours (1.919E+012 days) Half-Life from Model Lake : 5.024E+014 hours (2.093E+013 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.11e-005 0.706 1000 Water 27.6 4.32e+003 1000 Soil 72.3 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.64e+003 hr
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