4-({5-[2,5-Dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-6H-1,3,4-thiadiazin-2-yl}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1cc(c(n1CCc2ccccc2)C)C3=NN=C(SC3)Nc4c(n(n(c4=O)c5ccccc5)C)C
InChI=1S/C28H30N6OS/c1-19-17-24(20(2)33(19)16-15-22-11-7-5-8-12-22)25-18-36-28(31-30-25)29-26-21(3)32(4)34(27(26)35)23-13-9-6-10-14-23/h5-14,17H,15-16,18H2,1-4H3,(H,29,31)
FYPLKQFSVPMUPV-UHFFFAOYSA-N
CSID:4031782, http://www.chemspider.com/Chemical-Structure.4031782.html (accessed 21:04, Mar 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.17 (Adapted Stein & Brown method) Melting Pt (deg C): 295.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-016 (Modified Grain method) Subcooled liquid VP: 6.39E-013 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): 0.00147 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -16.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9303 Biowin2 (Non-Linear Model) : 0.7786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9167 (months ) Biowin4 (Primary Survey Model) : 2.9325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5838 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8958 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): 8.52E-011 Pa (6.39E-013 mm Hg) Log Koa (Koawin est ): 23.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+004 Octanol/air (Koa) model: 3.13E+010 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 = 291.4912 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.420 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 6.443E+007 Log Koc: 7.809 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 = 4.436 (BCF = 2.73e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 8.96E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.459E+015 hours (6.08E+013 days) Half-Life from Model Lake : 1.592E+016 hours (6.633E+014 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 6.28e-006 0.85 1000 Water 1.45 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 54.4 1.3e+004 0 Persistence Time: 5.96e+003 hr
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