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N-(5-Chloro-2,4-dimethoxyphenyl)-4-(4-ethylbenzyl)-1-piperazinecarboxamide
CCc1ccc(cc1)CN2CCN(CC2)C(=O)Nc3cc(c(cc3OC)OC)Cl
InChI=1S/C22H28ClN3O3/c1-4-16-5-7-17(8-6-16)15-25-9-11-26(12-10-25)22(27)24-19-13-18(23)20(28-2)14-21(19)29-3/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,27)
UQCAXUFJMUQWSQ-UHFFFAOYSA-N
CSID:12919585, http://www.chemspider.com/Chemical-Structure.12919585.html (accessed 06:27, Jun 1, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.67 (Adapted Stein & Brown method) Melting Pt (deg C): 233.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 1.88E-009 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): 0.3263 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58054 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 : 8.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.786E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -14.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4794 Biowin2 (Non-Linear Model) : 0.1100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6231 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2014 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7055 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): 2.51E-007 Pa (1.88E-009 mm Hg) Log Koa (Koawin est ): 18.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 2.3E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.5815 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.009E+004 Log Koc: 4.478 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 = 2.781 (BCF = 604.1) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 8.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.385E+013 hours (5.772E+011 days) Half-Life from Model Lake : 1.511E+014 hours (6.297E+012 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 1e-007 1.12 1000 Water 3.55 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 5.68 3.89e+004 0 Persistence Time: 8.61e+003 hr
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