5-Amino-1,3,4-thiadiazole-2(3H)-thione
c1(n[nH]c(=S)s1)N
InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
GDGIVSREGUOIJZ-UHFFFAOYSA-N
CSID:2006035, http://www.chemspider.com/Chemical-Structure.2006035.html (accessed 03:37, 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) = -1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.93 (Adapted Stein & Brown method) Melting Pt (deg C): 130.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000119 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): 7.932e+005 log Kow used: -1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.276E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.11 (KowWin est) Log Kaw used: -7.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6841 Biowin2 (Non-Linear Model) : 0.7535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9048 (weeks ) Biowin4 (Primary Survey Model) : 3.6556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3159 Biowin6 (MITI Non-Linear Model): 0.2109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 0.0159 Pa (0.000119 mm Hg) Log Koa (Koawin est ): 5.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000189 Octanol/air (Koa) model: 2.11E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00678 Mackay model : 0.0149 Octanol/air (Koa) model: 1.69E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7000 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.498 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.04 Log Koc: 1.147 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: -1.11 (estimated) Volatilization from Water: Henry LC: 2.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.057E+005 hours (1.274E+004 days) Half-Life from Model Lake : 3.335E+006 hours (1.39E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0464 3 1000 Water 39.9 360 1000 Soil 59.9 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 538 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight