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- Double-bond stereo
1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-propyl-N'-[(E)-2-thienylmethylene]-1H-1,2,3-triazole-4-carbohydrazide
O=C(N\N=C\c1sccc1)c3nnn(c2nonc2N)c3CCC
InChI=1S/C13H14N8O2S/c1-2-4-9-10(13(22)17-15-7-8-5-3-6-24-8)16-20-21(9)12-11(14)18-23-19-12/h3,5-7H,2,4H2,1H3,(H2,14,18)(H,17,22)/b15-7+
WPMHVUWYABRVPR-VIZOYTHASA-N
CSID:7962065, http://www.chemspider.com/Chemical-Structure.7962065.html (accessed 01:56, May 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.48 (Adapted Stein & Brown method) Melting Pt (deg C): 246.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 387 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1513e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.660E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -18.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4036 Biowin2 (Non-Linear Model) : 0.0377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2239 (months ) Biowin4 (Primary Survey Model) : 3.1711 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4670 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1297 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): 4.81E-008 Pa (3.61E-010 mm Hg) Log Koa (Koawin est ): 20.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.3 Octanol/air (Koa) model: 2.61E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6145 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8015 Log Koc: 3.904 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 = 0.406 (BCF = 2.545) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 6.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.716E+017 hours (7.15E+015 days) Half-Life from Model Lake : 1.872E+018 hours (7.8E+016 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 2.42e-010 7.01 1000 Water 35.9 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.46e+003 hr
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