2-Chloro-N-[4-(4-isobutyryl-1-piperazinyl)phenyl]nicotinamide
CC(C)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)c3cccnc3Cl
InChI=1S/C20H23ClN4O2/c1-14(2)20(27)25-12-10-24(11-13-25)16-7-5-15(6-8-16)23-19(26)17-4-3-9-22-18(17)21/h3-9,14H,10-13H2,1-2H3,(H,23,26)
PMCHJLAITVYFBJ-UHFFFAOYSA-N
CSID:899421, http://www.chemspider.com/Chemical-Structure.899421.html (accessed 20:54, Apr 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.20 (Adapted Stein & Brown method) Melting Pt (deg C): 243.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-012 (Modified Grain method) Subcooled liquid VP: 5.91E-010 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): 39.81 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 254.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.286E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -13.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4414 Biowin2 (Non-Linear Model) : 0.0484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5602 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2112 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6088 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): 7.88E-008 Pa (5.91E-010 mm Hg) Log Koa (Koawin est ): 15.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.1 Octanol/air (Koa) model: 843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2069 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.68E+004 Log Koc: 4.225 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 = 1.074 (BCF = 11.85) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 1.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.11E+011 hours (3.379E+010 days) Half-Life from Model Lake : 8.847E+012 hours (3.686E+011 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 1.2e-005 2.05 1000 Water 16 4.32e+003 1000 Soil 83.9 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 3.96e+003 hr
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