1,3-Dimethyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2,4(1H,3H)-pyrimidinedione
Cc1nnc(s1)Sc2cc(=O)n(c(=O)n2C)C
InChI=1S/C9H10N4O2S2/c1-5-10-11-8(16-5)17-7-4-6(14)12(2)9(15)13(7)3/h4H,1-3H3
NXFZRVSOYGGEGT-UHFFFAOYSA-N
CSID:788332, http://www.chemspider.com/Chemical-Structure.788332.html (accessed 05:18, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.06 (Adapted Stein & Brown method) Melting Pt (deg C): 210.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-010 (Modified Grain method) Subcooled liquid VP: 3.45E-008 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): 8706 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 415.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -10.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6735 Biowin2 (Non-Linear Model) : 0.4371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5269 (weeks-months) Biowin4 (Primary Survey Model) : 3.3892 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0436 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2316 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): 4.6E-006 Pa (3.45E-008 mm Hg) Log Koa (Koawin est ): 11.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.652 Octanol/air (Koa) model: 0.0316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.716 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2002 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.782 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.23 Log Koc: 1.726 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 = 0.500 (BCF = 3.162) log Kow used: 0.37 (estimated) Volatilization from Water: Henry LC: 4.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.158E+009 hours (8.993E+007 days) Half-Life from Model Lake : 2.355E+010 hours (9.811E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000225 10.8 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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