Try beta.chemspider
2,4,6(1H,3H,5H)-Pyrimidinetrithione
C1C(=S)NC(=S)NC1=S
InChI=1S/C4H4N2S3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
JQZIUMORZWKSFS-UHFFFAOYSA-N
CSID:2274165, http://www.chemspider.com/Chemical-Structure.2274165.html (accessed 13:56, May 21, 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) = -1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.57 (Adapted Stein & Brown method) Melting Pt (deg C): 179.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-008 (Modified Grain method) Subcooled liquid VP: 9.98E-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): 4.092e+004 log Kow used: -1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.400E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.36 (KowWin est) Log Kaw used: -5.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2941 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6470 (weeks-months) Biowin4 (Primary Survey Model) : 4.2097 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5874 Biowin6 (MITI Non-Linear Model): 0.5820 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9876 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): 0.000133 Pa (9.98E-007 mm Hg) Log Koa (Koawin est ): 3.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 1.43E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 1.15E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.4130 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.007 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.431 Log Koc: 0.647 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: -1.36 (estimated) Volatilization from Water: Henry LC: 1.83E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4249 hours (177 days) Half-Life from Model Lake : 4.646E+004 hours (1936 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.17 2.01 1000 Water 54.3 900 1000 Soil 45.5 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 575 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight