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3-[(5-Ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
O=C(Nc1nnc(s1)CC)CC([O-])=O
InChI=1S/C7H9N3O3S/c1-2-5-9-10-7(14-5)8-4(11)3-6(12)13/h2-3H2,1H3,(H,12,13)(H,8,10,11)/p-1
PIUPLLVKVDLETH-UHFFFAOYSA-M
CSID:5295253, http://www.chemspider.com/Chemical-Structure.5295253.html (accessed 14:55, Jun 14, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.53 (Adapted Stein & Brown method) Melting Pt (deg C): 191.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-009 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 4395 log Kow used: -0.46 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.401E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.46 (KowWin est) Log Kaw used: -15.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9826 Biowin2 (Non-Linear Model) : 0.9794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9591 (weeks ) Biowin4 (Primary Survey Model) : 4.0597 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3738 Biowin6 (MITI Non-Linear Model): 0.2070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2796 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): 5.05E-005 Pa (3.79E-007 mm Hg) Log Koa (Koawin est ): 14.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0594 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.682 Mackay model : 0.826 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8467 E-12 cm3/molecule-sec Half-Life = 3.757 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.754 (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: -0.46 (estimated) Volatilization from Water: Henry LC: 1.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.405E+013 hours (1.835E+012 days) Half-Life from Model Lake : 4.805E+014 hours (2.002E+013 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 1.83e-009 90.2 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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