Try beta.chemspider
5-Anilino-1,3,4-thiadiazole-2(3H)-thione
c1ccc(cc1)Nc2n[nH]c(=S)s2
InChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
BOJLJKMUGYYKCZ-UHFFFAOYSA-N
CSID:616485, http://www.chemspider.com/Chemical-Structure.616485.html (accessed 04:55, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.01 (Adapted Stein & Brown method) Melting Pt (deg C): 178.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-008 (Modified Grain method) Subcooled liquid VP: 1.82E-006 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): 4075 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.372e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.115E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -7.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5423 Biowin2 (Non-Linear Model) : 0.4822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6237 (weeks-months) Biowin4 (Primary Survey Model) : 3.4423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0271 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2993 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): 0.000243 Pa (1.82E-006 mm Hg) Log Koa (Koawin est ): 8.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 6.95E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.309 Mackay model : 0.497 Octanol/air (Koa) model: 0.00553 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.3579 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.84 Log Koc: 1.995 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 = 0.186 (BCF = 1.536) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.943E+005 hours (2.893E+004 days) Half-Life from Model Lake : 7.574E+006 hours (3.156E+005 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0213 2.39 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight