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2-{[4-Chloro-6-(4-cinnamyl-1-piperazinyl)-2-pyrimidinyl]sulfanyl}-1-(4-methyl-1-piperidinyl)ethanone
CC1CCN(CC1)C(=O)CSc2nc(cc(n2)Cl)N3CCN(CC3)CC=Cc4ccccc4
InChI=1S/C25H32ClN5OS/c1-20-9-12-31(13-10-20)24(32)19-33-25-27-22(26)18-23(28-25)30-16-14-29(15-17-30)11-5-8-21-6-3-2-4-7-21/h2-8,18,20H,9-17,19H2,1H3
XRZBXRCQKHCFAQ-UHFFFAOYSA-N
CSID:903779, http://www.chemspider.com/Chemical-Structure.903779.html (accessed 07:36, May 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.58 (Adapted Stein & Brown method) Melting Pt (deg C): 262.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 0.1461 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.472E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -14.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2614 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3766 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6154 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4396 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7335 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): 6.61E-009 Pa (4.96E-011 mm Hg) Log Koa (Koawin est ): 19.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 454 Octanol/air (Koa) model: 3.84E+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 = 289.8702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 297.4702 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.567 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.889 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.522E+005 Log Koc: 5.742 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 = 2.708 (BCF = 510) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 4.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.066E+013 hours (1.278E+012 days) Half-Life from Model Lake : 3.345E+014 hours (1.394E+013 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 2.18e-006 0.726 1000 Water 3.65 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.68 3.89e+004 0 Persistence Time: 8.5e+003 hr
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