2-[(4-Allyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-{[1-(4-morpholinyl)cyclohexyl]methyl}acetamide
C=CCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NCC4(CCCCC4)N5CCOCC5
InChI=1S/C25H32N6O3S/c1-2-12-30-22(33)19-8-4-5-9-20(19)31-23(30)27-28-24(31)35-17-21(32)26-18-25(10-6-3-7-11-25)29-13-15-34-16-14-29/h2,4-5,8-9H,1,3,6-7,10-18H2,(H,26,32)
YEZWBCQKQBNKRW-UHFFFAOYSA-N
CSID:11722296, http://www.chemspider.com/Chemical-Structure.11722296.html (accessed 02:06, Apr 20, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.83 (Adapted Stein & Brown method) Melting Pt (deg C): 313.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-017 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 0.09719 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1586.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.252E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -21.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1949 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5177 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0909 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1506 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5704 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): 7.87E-012 Pa (5.9E-014 mm Hg) Log Koa (Koawin est ): 24.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+005 Octanol/air (Koa) model: 5.51E+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 = 196.8756 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 2.284E+004 Log Koc: 4.359 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 = 1.806 (BCF = 63.91) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.94E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.726E+019 hours (2.802E+018 days) Half-Life from Model Lake : 7.337E+020 hours (3.057E+019 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 1.39e-009 1.23 1000 Water 5.57 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.303 3.89e+004 0 Persistence Time: 7.13e+003 hr
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