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N-[3-Chloro-4-(4-isobutyryl-1-piperazinyl)phenyl]-2,4-dimethylbenzamide
Cc1ccc(c(c1)C)C(=O)Nc2ccc(c(c2)Cl)N3CCN(CC3)C(=O)C(C)C
InChI=1S/C23H28ClN3O2/c1-15(2)23(29)27-11-9-26(10-12-27)21-8-6-18(14-20(21)24)25-22(28)19-7-5-16(3)13-17(19)4/h5-8,13-15H,9-12H2,1-4H3,(H,25,28)
OHAPCPFRDXCYMP-UHFFFAOYSA-N
CSID:927987, http://www.chemspider.com/Chemical-Structure.927987.html (accessed 21:53, May 15, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.97 (Adapted Stein & Brown method) Melting Pt (deg C): 251.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-013 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 0.3037 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -12.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6924 Biowin2 (Non-Linear Model) : 0.3610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5649 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1835 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8980 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 16.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 1.11E+004 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 = 83.0741 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.545 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 : 4.499E+004 Log Koc: 4.653 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 = 2.832 (BCF = 678.6) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.672E+010 hours (2.364E+009 days) Half-Life from Model Lake : 6.188E+011 hours (2.578E+010 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00024 3.09 1000 Water 3.49 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.6 3.89e+004 0 Persistence Time: 8.64e+003 hr
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