Try beta.chemspider
6-[(Phenylsulfanyl)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
c1ccc(cc1)SCc2cc(=O)[nH]c(=S)[nH]2
InChI=1S/C11H10N2OS2/c14-10-6-8(12-11(15)13-10)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H2,12,13,14,15)
VNTBGGWDZYETPH-UHFFFAOYSA-N
CSID:1229238, http://www.chemspider.com/Chemical-Structure.1229238.html (accessed 12:17, Apr 25, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.55 (Adapted Stein & Brown method) Melting Pt (deg C): 210.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-010 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 748 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.801E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -10.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1768 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5596 (weeks-months) Biowin4 (Primary Survey Model) : 3.9023 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3173 Biowin6 (MITI Non-Linear Model): 0.1335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6062 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): 5.03E-006 Pa (3.77E-008 mm Hg) Log Koa (Koawin est ): 12.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.597 Octanol/air (Koa) model: 0.247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6049 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 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): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 503.3 Log Koc: 2.702 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 = 0.651 (BCF = 4.475) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.762E+008 hours (2.817E+007 days) Half-Life from Model Lake : 7.376E+009 hours (3.073E+008 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000481 2.19 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.29e+003 hr
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