5,5'-(Methylenediimino)bis(1,3,4-thiadiazole-2(3H)-thione)
C(Nc1n[nH]c(=S)s1)Nc2n[nH]c(=S)s2
InChI=1S/C5H6N6S4/c12-4-10-8-2(14-4)6-1-7-3-9-11-5(13)15-3/h1H2,(H,6,8)(H,7,9)(H,10,12)(H,11,13)
RSNWORHVUOZYLT-UHFFFAOYSA-N
CSID:2299972, http://www.chemspider.com/Chemical-Structure.2299972.html (accessed 18:40, Mar 28, 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) = -2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.91 (Adapted Stein & Brown method) Melting Pt (deg C): 241.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-012 (Modified Grain method) Subcooled liquid VP: 7.18E-010 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): 1e+006 log Kow used: -2.12 (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 : 1.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.12 (KowWin est) Log Kaw used: -11.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6150 Biowin2 (Non-Linear Model) : 0.2800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5840 (weeks-months) Biowin4 (Primary Survey Model) : 3.4461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0666 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8621 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): 9.57E-008 Pa (7.18E-010 mm Hg) Log Koa (Koawin est ): 9.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.3 Octanol/air (Koa) model: 0.000451 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.0348 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.1816 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.908 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.49 Log Koc: 1.774 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: -2.12 (estimated) Volatilization from Water: Henry LC: 1.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.672E+009 hours (4.03E+008 days) Half-Life from Model Lake : 1.055E+011 hours (4.396E+009 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 0.0027 0.764 1000 Water 46.8 900 1000 Soil 53.1 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 946 hr
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