Try beta.chemspider
1-Phenyl-1,2,4-triazolidine-3,5-dithione
c1ccc(cc1)n2c(nc(n2)S)S
InChI=1S/C8H7N3S2/c12-7-9-8(13)11(10-7)6-4-2-1-3-5-6/h1-5H,(H2,9,10,12,13)
OHTWYWBEOQAXEQ-UHFFFAOYSA-N
CSID:15126966, http://www.chemspider.com/Chemical-Structure.15126966.html (accessed 07:05, Jul 9, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.66 (Adapted Stein & Brown method) Melting Pt (deg C): 132.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-006 (Modified Grain method) Subcooled liquid VP: 9.69E-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): 358.3 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.279E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -8.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.8625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7587 (weeks ) Biowin4 (Primary Survey Model) : 3.5507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1306 Biowin6 (MITI Non-Linear Model): 0.0514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 0.0129 Pa (9.69E-005 mm Hg) Log Koa (Koawin est ): 11.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000232 Octanol/air (Koa) model: 0.0282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00832 Mackay model : 0.0182 Octanol/air (Koa) model: 0.693 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4873 E-12 cm3/molecule-sec Half-Life = 3.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9074 Log Koc: 3.958 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 = 1.138 (BCF = 13.75) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 5.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.623E+007 hours (6.761E+005 days) Half-Life from Model Lake : 1.77E+008 hours (7.375E+006 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000964 73.6 1000 Water 19.3 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 745 hr
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