Try beta.chemspider
- Double-bond stereo
(1E,2E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)-2-propen-1-imine
Cc1nnc(n1/N=C/C=C/c2ccccc2OC)C
InChI=1S/C14H16N4O/c1-11-16-17-12(2)18(11)15-10-6-8-13-7-4-5-9-14(13)19-3/h4-10H,1-3H3/b8-6+,15-10+
LXQFYNXTJMCJFF-UYLQCNQNSA-N
CSID:5259199, http://www.chemspider.com/Chemical-Structure.5259199.html (accessed 15:02, Jun 16, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.25 (Adapted Stein & Brown method) Melting Pt (deg C): 137.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-006 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 198.7 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 967.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.345E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -6.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8668 Biowin2 (Non-Linear Model) : 0.9411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4249 (weeks-months) Biowin4 (Primary Survey Model) : 3.4180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2228 Biowin6 (MITI Non-Linear Model): 0.0773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5036 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): 0.00464 Pa (3.48E-005 mm Hg) Log Koa (Koawin est ): 9.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000647 Octanol/air (Koa) model: 0.000262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.0492 Octanol/air (Koa) model: 0.0205 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7588 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.3588 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.63E+004 Log Koc: 4.883 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 = 1.140 (BCF = 13.8) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 5.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.665E+005 hours (6937 days) Half-Life from Model Lake : 1.816E+006 hours (7.568E+004 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.0319 1.79 1000 Water 19.7 900 1000 Soil 80.1 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.28e+003 hr
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