Try beta.chemspider
N-{[3-Chloro-4-(4-propionyl-1-piperazinyl)phenyl]carbamothioyl}-4-ethoxybenzamide
CCC(=O)N1CCN(CC1)c2ccc(cc2Cl)NC(=S)NC(=O)c3ccc(cc3)OCC
InChI=1S/C23H27ClN4O3S/c1-3-21(29)28-13-11-27(12-14-28)20-10-7-17(15-19(20)24)25-23(32)26-22(30)16-5-8-18(9-6-16)31-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32)
SAFMKKRKSQFQOK-UHFFFAOYSA-N
CSID:12824692, http://www.chemspider.com/Chemical-Structure.12824692.html (accessed 06:28, May 8, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.99 (Adapted Stein & Brown method) Melting Pt (deg C): 288.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-015 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.1753 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.846E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -14.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8961 Biowin2 (Non-Linear Model) : 0.9127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4673 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0315 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4219 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): 2.16E-010 Pa (1.62E-012 mm Hg) Log Koa (Koawin est ): 19.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+004 Octanol/air (Koa) model: 3.39E+006 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 = 148.3991 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.865 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 : 6114 Log Koc: 3.786 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 = 2.700 (BCF = 501.2) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 4.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.738E+013 hours (1.141E+012 days) Half-Life from Model Lake : 2.987E+014 hours (1.245E+013 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 8.6e-005 1.73 1000 Water 3.67 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.59 3.89e+004 0 Persistence Time: 8.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight