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- Double-bond stereo
5-[(E)-{[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl]imino}methyl]-2-methoxyphenol
N(=C/c1ccc(OC)c(O)c1)\n2c(nnc2C)n3nc(cc3C)C
InChI=1S/C16H18N6O2/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-5-6-15(24-4)14(23)8-13/h5-9,23H,1-4H3/b17-9+
IHIXRZPWVHUGTC-RQZCQDPDSA-N
CSID:7839565, http://www.chemspider.com/Chemical-Structure.7839565.html (accessed 04:42, Jul 6, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.24 (Adapted Stein & Brown method) Melting Pt (deg C): 203.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-010 (Modified Grain method) Subcooled liquid VP: 1.16E-008 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): 2331 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -16.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0039 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2517 (weeks-months) Biowin4 (Primary Survey Model) : 3.2881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1486 Biowin6 (MITI Non-Linear Model): 0.0323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4487 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 16.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3176 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.333E+005 Log Koc: 5.125 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: 0.66 (estimated) Volatilization from Water: Henry LC: 2.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.786E+014 hours (1.994E+013 days) Half-Life from Model Lake : 5.221E+015 hours (2.175E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.09e-009 1.26 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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