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- Double-bond stereo
(E)-N-{3-[(4-Methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}-1-(1-naphthyl)methanimine
Cc1ccc(cc1)CSc2nncn2/N=C/c3cccc4c3cccc4
InChI=1S/C21H18N4S/c1-16-9-11-17(12-10-16)14-26-21-24-22-15-25(21)23-13-19-7-4-6-18-5-2-3-8-20(18)19/h2-13,15H,14H2,1H3/b23-13+
CJVFICHHRYQFID-YDZHTSKRSA-N
CSID:5264456, http://www.chemspider.com/Chemical-Structure.5264456.html (accessed 15:43, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.13 (Adapted Stein & Brown method) Melting Pt (deg C): 218.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.2842 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.942E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -8.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6316 Biowin2 (Non-Linear Model) : 0.1818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3322 (weeks-months) Biowin4 (Primary Survey Model) : 3.2620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2797 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6551 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4527 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.664E+007 Log Koc: 7.426 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 = 3.166 (BCF = 1464) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.075E+007 hours (1.698E+006 days) Half-Life from Model Lake : 4.446E+008 hours (1.852E+007 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0135 3.81 1000 Water 8.43 900 1000 Soil 71.4 1.8e+003 1000 Sediment 20.1 8.1e+003 0 Persistence Time: 2.12e+003 hr
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