Try beta.chemspider
- Double-bond stereo
(2Z)-(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetic acid
O=C(O)C(=N\OC)/c1nc(sn1)N
InChI=1S/C5H6N4O3S/c1-12-8-2(4(10)11)3-7-5(6)13-9-3/h1H3,(H,10,11)(H2,6,7,9)/b8-2-
OSIJZKVBQPTIMT-WAPJZHGLSA-N
CSID:8305928, http://www.chemspider.com/Chemical-Structure.8305928.html (accessed 15:59, Apr 25, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.99 (Adapted Stein & Brown method) Melting Pt (deg C): 155.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-006 (Modified Grain method) Subcooled liquid VP: 2.99E-005 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): 5880 log Kow used: 1.47 (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: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.334E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -12.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4902 Biowin2 (Non-Linear Model) : 0.2448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9820 (weeks ) Biowin4 (Primary Survey Model) : 3.8332 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1345 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6655 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): 0.00399 Pa (2.99E-005 mm Hg) Log Koa (Koawin est ): 13.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000753 Octanol/air (Koa) model: 8.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0265 Mackay model : 0.0568 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2445 E-12 cm3/molecule-sec Half-Life = 8.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 103.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0416 (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: 1.47 (estimated) Volatilization from Water: Henry LC: 1.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.226E+010 hours (1.761E+009 days) Half-Life from Model Lake : 4.61E+011 hours (1.921E+010 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 4.28e-007 206 1000 Water 29.5 360 1000 Soil 70.4 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 649 hr
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