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- Double-bond stereo
5,7-Dimethyl-N'-[(E)-(6-methyl-2-pyridinyl)methylene][1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
Cc1cccc(n1)/C=N/NC(=O)c2nc3nc(cc(n3n2)C)C
InChI=1S/C15H15N7O/c1-9-5-4-6-12(17-9)8-16-20-14(23)13-19-15-18-10(2)7-11(3)22(15)21-13/h4-8H,1-3H3,(H,20,23)/b16-8+
GNUMTWNYROTTNH-LZYBPNLTSA-N
CSID:5263057, http://www.chemspider.com/Chemical-Structure.5263057.html (accessed 18:32, May 21, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.99 (Adapted Stein & Brown method) Melting Pt (deg C): 221.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-011 (Modified Grain method) Subcooled liquid VP: 9.6E-009 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): 2.226e+004 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9632.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.410E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -16.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6097 Biowin2 (Non-Linear Model) : 0.2157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0769 (months ) Biowin4 (Primary Survey Model) : 3.1771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0941 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0132 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): 1.28E-006 Pa (9.6E-009 mm Hg) Log Koa (Koawin est ): 17.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: 1.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1233 E-12 cm3/molecule-sec Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.092E+004 Log Koc: 4.321 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 = 0.190 (BCF = 1.548) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 5.94E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.734E+015 hours (7.223E+013 days) Half-Life from Model Lake : 1.891E+016 hours (7.88E+014 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.23e-010 21.2 1000 Water 41 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
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