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N-Butyl-N-{3-[4-(diphenylmethyl)-1-piperazinyl]-3-oxopropyl}-5-methyl-2-pyrazinecarboxamide
CCCCN(CCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3)C(=O)c4cnc(cn4)C
InChI=1S/C30H37N5O2/c1-3-4-16-35(30(37)27-23-31-24(2)22-32-27)17-15-28(36)33-18-20-34(21-19-33)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-14,22-23,29H,3-4,15-21H2,1-2H3
MWDZWVPOLWAZIB-UHFFFAOYSA-N
CSID:3269268, http://www.chemspider.com/Chemical-Structure.3269268.html (accessed 11:31, May 25, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.61 (Adapted Stein & Brown method) Melting Pt (deg C): 284.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-015 (Modified Grain method) Subcooled liquid VP: 2.87E-012 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): 0.6275 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.034E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -17.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1440 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9993 (months ) Biowin4 (Primary Survey Model) : 3.4600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1492 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1694 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): 3.83E-010 Pa (2.87E-012 mm Hg) Log Koa (Koawin est ): 21.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84E+003 Octanol/air (Koa) model: 5.25E+008 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 = 178.0012 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 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 : 2.41E+006 Log Koc: 6.382 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 = 2.059 (BCF = 114.4) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 4.35E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.009E+016 hours (1.254E+015 days) Half-Life from Model Lake : 3.282E+017 hours (1.368E+016 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 1.33e-007 1.44 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.85e+003 hr
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