7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
c1cc(ccc1c2csc3n2c(=O)cc(n3)CCl)Cl
InChI=1S/C13H8Cl2N2OS/c14-6-10-5-12(18)17-11(7-19-13(17)16-10)8-1-3-9(15)4-2-8/h1-5,7H,6H2
YGUARRHCBSLHCR-UHFFFAOYSA-N
CSID:13044078, http://www.chemspider.com/Chemical-Structure.13044078.html (accessed 00:07, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.51 (Adapted Stein & Brown method) Melting Pt (deg C): 191.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-009 (Modified Grain method) Subcooled liquid VP: 3.59E-007 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): 11.07 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.356E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -10.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5157 Biowin2 (Non-Linear Model) : 0.0700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.3382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0149 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6515 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): 4.79E-005 Pa (3.59E-007 mm Hg) Log Koa (Koawin est ): 14.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0627 Octanol/air (Koa) model: 37.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.694 Mackay model : 0.834 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3537 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.703 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.257500 E-17 cm3/molecule-sec Half-Life = 0.508 Days (at 7E11 mol/cm3) Half-Life = 12.183 Hrs Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.806E+004 Log Koc: 4.448 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 = 1.986 (BCF = 96.88) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 4.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.087E+009 hours (8.694E+007 days) Half-Life from Model Lake : 2.276E+010 hours (9.484E+008 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 9.94e-006 2.66 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
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