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N-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide
Cn1c(=O)c2ccccc2c(n1)C(=O)Nc3nnc(s3)Cc4ccccc4
InChI=1S/C19H15N5O2S/c1-24-18(26)14-10-6-5-9-13(14)16(23-24)17(25)20-19-22-21-15(27-19)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,20,22,25)
SRMBDQGOSPHVIS-UHFFFAOYSA-N
CSID:3987182, http://www.chemspider.com/Chemical-Structure.3987182.html (accessed 12:02, May 17, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.50 (Adapted Stein & Brown method) Melting Pt (deg C): 282.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-015 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 27.07 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.595E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -13.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9608 Biowin2 (Non-Linear Model) : 0.9380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2581 (weeks-months) Biowin4 (Primary Survey Model) : 3.4450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2654 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5738 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): 4.92E-010 Pa (3.69E-012 mm Hg) Log Koa (Koawin est ): 16.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+003 Octanol/air (Koa) model: 6.84E+003 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 = 25.9526 E-12 cm3/molecule-sec Half-Life = 0.412 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.946 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 : 5236 Log Koc: 3.719 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 = 1.277 (BCF = 18.92) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 3.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.489E+012 hours (1.454E+011 days) Half-Life from Model Lake : 3.806E+013 hours (1.586E+012 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.0013 9.89 1000 Water 15.4 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.144 8.1e+003 0 Persistence Time: 1.67e+003 hr
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