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N-(2-Chlorobenzyl)-N'-{2-[4-(dimethylamino)phenyl]-2-(4-methyl-1-piperazinyl)ethyl}ethanediamide
CN1CCN(CC1)C(CNC(=O)C(=O)NCc2ccccc2Cl)c3ccc(cc3)N(C)C
InChI=1S/C24H32ClN5O2/c1-28(2)20-10-8-18(9-11-20)22(30-14-12-29(3)13-15-30)17-27-24(32)23(31)26-16-19-6-4-5-7-21(19)25/h4-11,22H,12-17H2,1-3H3,(H,26,31)(H,27,32)
HNCXXVBFIQHNOL-UHFFFAOYSA-N
CSID:18450842, http://www.chemspider.com/Chemical-Structure.18450842.html (accessed 04:35, Apr 26, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.00 (Adapted Stein & Brown method) Melting Pt (deg C): 287.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-015 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 29.8 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7374e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.490E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -19.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1516 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1076 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5685 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5156 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.3570 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): 2.44E-010 Pa (1.83E-012 mm Hg) Log Koa (Koawin est ): 21.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+004 Octanol/air (Koa) model: 4.52E+008 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 = 420.2617 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.325 Min 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 : 2.313E+004 Log Koc: 4.364 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 = 0.786 (BCF = 6.113) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.13E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109E+018 hours (4.62E+016 days) Half-Life from Model Lake : 1.21E+019 hours (5.04E+017 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 5.56e-009 0.611 1000 Water 25.3 4.32e+003 1000 Soil 74.6 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.83e+003 hr
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