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4-{2-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]ethyl}-N-phenyl-1-piperazinecarboxamide
CC1(CC(=CC(=O)C1)NCCN2CCN(CC2)C(=O)Nc3ccccc3)C
InChI=1S/C21H30N4O2/c1-21(2)15-18(14-19(26)16-21)22-8-9-24-10-12-25(13-11-24)20(27)23-17-6-4-3-5-7-17/h3-7,14,22H,8-13,15-16H2,1-2H3,(H,23,27)
WEQYSHSBPPNCDV-UHFFFAOYSA-N
CSID:562180, http://www.chemspider.com/Chemical-Structure.562180.html (accessed 16:16, May 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.74 (Adapted Stein & Brown method) Melting Pt (deg C): 226.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-011 (Modified Grain method) Subcooled liquid VP: 4.54E-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): 149.3 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2742.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -17.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4707 Biowin2 (Non-Linear Model) : 0.0231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9375 (months ) Biowin4 (Primary Survey Model) : 2.8977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0090 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9473 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): 6.05E-007 Pa (4.54E-009 mm Hg) Log Koa (Koawin est ): 19.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.96 Octanol/air (Koa) model: 3.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.0854 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.097 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4698 Log Koc: 3.672 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 = 0.646 (BCF = 4.431) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+016 hours (4.649E+014 days) Half-Life from Model Lake : 1.217E+017 hours (5.072E+015 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.43e-010 0.902 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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