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4-[2-(Benzylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-1-piperazinecarboxamide
c1ccc(cc1)CNC(=O)CN2CCN(CC2)C(=O)Nc3ccc(c(c3)Cl)Cl
InChI=1S/C20H22Cl2N4O2/c21-17-7-6-16(12-18(17)22)24-20(28)26-10-8-25(9-11-26)14-19(27)23-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)(H,24,28)
XDJUMCYTEBHTEF-UHFFFAOYSA-N
CSID:11093634, http://www.chemspider.com/Chemical-Structure.11093634.html (accessed 15:01, May 19, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.30 (Adapted Stein & Brown method) Melting Pt (deg C): 265.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-014 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 8.53 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.959E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -17.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3151 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5679 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3488 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6178 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): 4.41E-009 Pa (3.31E-011 mm Hg) Log Koa (Koawin est ): 20.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 680 Octanol/air (Koa) model: 5E+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 = 127.2390 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.009 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 : 3.55E+004 Log Koc: 4.550 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 = 1.484 (BCF = 30.49) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 8.31E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+016 hours (6.026E+014 days) Half-Life from Model Lake : 1.578E+017 hours (6.574E+015 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 9.36e-009 2.02 1000 Water 8.07 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 0.153 3.89e+004 0 Persistence Time: 5.98e+003 hr
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