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N'-[3-(4-Benzyl-1-piperazinyl)propanoyl]-4-iodobenzohydrazide
c1ccc(cc1)CN2CCN(CC2)CCC(=O)NNC(=O)c3ccc(cc3)I
InChI=1S/C21H25IN4O2/c22-19-8-6-18(7-9-19)21(28)24-23-20(27)10-11-25-12-14-26(15-13-25)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27)(H,24,28)
QSFKAIVTOJPNND-UHFFFAOYSA-N
CSID:3224619, http://www.chemspider.com/Chemical-Structure.3224619.html (accessed 19:59, Jun 8, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.16 (Adapted Stein & Brown method) Melting Pt (deg C): 283.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-015 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 6.179 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13195 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 : 1.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.498E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -17.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5279 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5786 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4392 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.4833 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3897 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): 4.19E-010 Pa (3.14E-012 mm Hg) Log Koa (Koawin est ): 19.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+003 Octanol/air (Koa) model: 1.04E+007 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 = 235.1771 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 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 : 1.25E+005 Log Koc: 5.097 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 = 1.205 (BCF = 16.04) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.642E+015 hours (3.184E+014 days) Half-Life from Model Lake : 8.337E+016 hours (3.474E+015 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 2.93e-007 1.09 1000 Water 12.7 4.32e+003 1000 Soil 87.1 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.59e+003 hr
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