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2,6-Dimethyl-4(1H)-pyrimidinethione
Cc1cc(=S)nc([nH]1)C
InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)
GYKVPGKWYHTMTM-UHFFFAOYSA-N
CSID:3611314, http://www.chemspider.com/Chemical-Structure.3611314.html (accessed 09:32, May 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) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.15 (Adapted Stein & Brown method) Melting Pt (deg C): 129.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-006 (Modified Grain method) Subcooled liquid VP: 3.91E-005 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): 1.817e+004 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3526.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.574E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -4.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6808 Biowin2 (Non-Linear Model) : 0.7345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8893 (weeks ) Biowin4 (Primary Survey Model) : 3.6455 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3020 Biowin6 (MITI Non-Linear Model): 0.1893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6034 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): 0.00521 Pa (3.91E-005 mm Hg) Log Koa (Koawin est ): 5.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000575 Octanol/air (Koa) model: 2.72E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0204 Mackay model : 0.044 Octanol/air (Koa) model: 2.18E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.4433 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.112 Hrs 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 Fraction sorbed to airborne particulates (phi): 0.0322 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.5 Log Koc: 1.498 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: 0.78 (estimated) Volatilization from Water: Henry LC: 1.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 522.4 hours (21.77 days) Half-Life from Model Lake : 5799 hours (241.6 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.298 2.04 1000 Water 45.7 360 1000 Soil 53.9 720 1000 Sediment 0.0884 3.24e+003 0 Persistence Time: 345 hr
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