4-(4-Methoxyphenyl)-N-(4-methylphenyl)-1-piperazinecarboxamide
Cc1ccc(cc1)NC(=O)N2CCN(CC2)c3ccc(cc3)OC
InChI=1S/C19H23N3O2/c1-15-3-5-16(6-4-15)20-19(23)22-13-11-21(12-14-22)17-7-9-18(24-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,20,23)
NTVXRBPFWHBFRU-UHFFFAOYSA-N
CSID:744562, http://www.chemspider.com/Chemical-Structure.744562.html (accessed 05:02, Mar 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.11 (Adapted Stein & Brown method) Melting Pt (deg C): 203.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 8.7E-008 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): 5.691 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.502E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -11.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5739 Biowin2 (Non-Linear Model) : 0.2670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0923 (months ) Biowin4 (Primary Survey Model) : 3.0988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0410 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7556 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): 1.16E-005 Pa (8.7E-008 mm Hg) Log Koa (Koawin est ): 15.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.259 Octanol/air (Koa) model: 748 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.8176 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9549 Log Koc: 3.980 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 = 2.171 (BCF = 148.3) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 4.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.45E+010 hours (1.021E+009 days) Half-Life from Model Lake : 2.673E+011 hours (1.114E+010 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 3.01e-006 1.21 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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