6-Propoxy-2(1H)-pyrimidinethione
CCCOc1ccnc(=S)[nH]1
InChI=1S/C7H10N2OS/c1-2-5-10-6-3-4-8-7(11)9-6/h3-4H,2,5H2,1H3,(H,8,9,11)
IIGQWYZJALFTJX-UHFFFAOYSA-N
CSID:3332416, http://www.chemspider.com/Chemical-Structure.3332416.html (accessed 04:13, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.83 (Adapted Stein & Brown method) Melting Pt (deg C): 108.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-005 (Modified Grain method) Subcooled liquid VP: 0.00044 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): 3731 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.962E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -1.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5293 Biowin2 (Non-Linear Model) : 0.4634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7601 (weeks ) Biowin4 (Primary Survey Model) : 3.7978 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4517 Biowin6 (MITI Non-Linear Model): 0.3031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0507 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): 0.0587 Pa (0.00044 mm Hg) Log Koa (Koawin est ): 2.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E-005 Octanol/air (Koa) model: 2.39E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00184 Mackay model : 0.00407 Octanol/air (Koa) model: 1.91E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.1661 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.00296 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.396 (BCF = 2.491) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 0.000661 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.487 hours Half-Life from Model Lake : 136.5 hours (5.689 days) Removal In Wastewater Treatment: Total removal: 23.70 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.51 percent Total to Air: 22.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.04 1.31 1000 Water 57.9 360 1000 Soil 41 720 1000 Sediment 0.132 3.24e+003 0 Persistence Time: 130 hr
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