Try beta.chemspider
7-Methyl-2-[({5-[(4-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
Cc1ccc(cc1)Nc2nnc(s2)SCc3cc(=O)n4cc(ccc4n3)C
InChI=1S/C19H17N5OS2/c1-12-3-6-14(7-4-12)21-18-22-23-19(27-18)26-11-15-9-17(25)24-10-13(2)5-8-16(24)20-15/h3-10H,11H2,1-2H3,(H,21,22)
OPLGWSFBSFMSAC-UHFFFAOYSA-N
CSID:1562997, http://www.chemspider.com/Chemical-Structure.1562997.html (accessed 05:11, Jun 1, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.79 (Adapted Stein & Brown method) Melting Pt (deg C): 261.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-013 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 3.679 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.023E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -16.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5903 Biowin2 (Non-Linear Model) : 0.2234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0612 (months ) Biowin4 (Primary Survey Model) : 3.3056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3466 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1108 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): 7.37E-009 Pa (5.53E-011 mm Hg) Log Koa (Koawin est ): 20.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 407 Octanol/air (Koa) model: 3.47E+007 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 = 326.1615 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.611 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 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 : 5.861E+004 Log Koc: 4.768 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 = 1.958 (BCF = 90.82) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.88E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.386E+015 hours (9.942E+013 days) Half-Life from Model Lake : 2.603E+016 hours (1.085E+015 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 6.8e-008 0.665 1000 Water 9.29 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
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