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N-(2-Benzoyl-4-chlorophenyl)-2-[4-(ethylcarbamothioyl)-1-piperazinyl]acetamide
CCNC(=S)N1CCN(CC1)CC(=O)Nc2ccc(cc2C(=O)c3ccccc3)Cl
InChI=1S/C22H25ClN4O2S/c1-2-24-22(30)27-12-10-26(11-13-27)15-20(28)25-19-9-8-17(23)14-18(19)21(29)16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,24,30)(H,25,28)
MBGYVFWZYZSQRZ-UHFFFAOYSA-N
CSID:2233351, http://www.chemspider.com/Chemical-Structure.2233351.html (accessed 11:26, Apr 28, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.91 (Adapted Stein & Brown method) Melting Pt (deg C): 269.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-014 (Modified Grain method) Subcooled liquid VP: 2.09E-011 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): 3.378 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.540E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -16.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7032 Biowin2 (Non-Linear Model) : 0.3058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6455 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0755 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2216 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): 2.79E-009 Pa (2.09E-011 mm Hg) Log Koa (Koawin est ): 20.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 2.81E+007 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 = 258.1865 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.828 Min 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 : 4344 Log Koc: 3.638 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 = 0.873 (BCF = 7.465) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.88E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.288E+015 hours (1.787E+014 days) Half-Life from Model Lake : 4.678E+016 hours (1.949E+015 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 4.58e-008 0.994 1000 Water 6.1 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.241 3.89e+004 0 Persistence Time: 6.85e+003 hr
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