(1Z)-N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)ethanimidic acid
C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
BZKPWHYZMXOIDC-UHFFFAOYSA-N
CSID:1909, http://www.chemspider.com/Chemical-Structure.1909.html (accessed 12:45, Apr 19, 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) = -0.72 Log Kow (Exper. database match) = -0.26 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.85 (Adapted Stein & Brown method) Melting Pt (deg C): 194.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-010 (Modified Grain method) MP (exp database): 260.5 deg C Subcooled liquid VP: 2.49E-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): 2735 log Kow used: -0.26 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 980 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 980.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.078E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.26 (exp database) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8519 Biowin2 (Non-Linear Model) : 0.9272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6538 (weeks-months) Biowin4 (Primary Survey Model) : 3.7325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1780 Biowin6 (MITI Non-Linear Model): 0.0481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1886 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): 3.32E-005 Pa (2.49E-007 mm Hg) Log Koa (Koawin est ): 13.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0904 Octanol/air (Koa) model: 23.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8020 E-12 cm3/molecule-sec Half-Life = 13.337 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.26 (expkow database) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.234E+012 hours (2.598E+011 days) Half-Life from Model Lake : 6.801E+013 hours (2.834E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.76e-008 320 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight