N-{1-[(Cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(4-methyl-1-piperazinyl)-1,3-thiazol-4-yl]benzamide
CN1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)C(=O)NC4(CCCCC4)C(=O)NCC#N
InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
FIVYCSWOCXEWSE-UHFFFAOYSA-N
CSID:8088032, http://www.chemspider.com/Chemical-Structure.8088032.html (accessed 05:04, Mar 29, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.67 (Adapted Stein & Brown method) Melting Pt (deg C): 326.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-018 (Modified Grain method) Subcooled liquid VP: 1.11E-014 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): 3.097 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5769e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.663E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -21.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6583 Biowin2 (Non-Linear Model) : 0.5598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1847 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3945 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): 1.48E-012 Pa (1.11E-014 mm Hg) Log Koa (Koawin est ): 24.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+006 Octanol/air (Koa) model: 3.16E+011 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 = 136.5009 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 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 : 1.136E+004 Log Koc: 4.055 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 = 1.385 (BCF = 24.25) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 9.74E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+020 hours (5.41E+018 days) Half-Life from Model Lake : 1.417E+021 hours (5.902E+019 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 5.19e-009 1.88 1000 Water 9.39 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 0.132 3.89e+004 0 Persistence Time: 5.51e+003 hr
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