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- Double-bond stereo
N'-{(E)-[2-(Benzyloxy)-1-naphthyl]methylene}-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanehydrazide
c1ccc(cc1)COc2ccc3ccccc3c2/C=N/NC(=O)CCc4c(=O)[nH]c(=O)[nH]n4
InChI=1S/C24H21N5O4/c30-22(13-11-20-23(31)26-24(32)29-27-20)28-25-14-19-18-9-5-4-8-17(18)10-12-21(19)33-15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,28,30)(H2,26,29,31,32)/b25-14+
WKNPXWGHZYGOER-AFUMVMLFSA-N
CSID:5264480, http://www.chemspider.com/Chemical-Structure.5264480.html (accessed 21:42, Apr 25, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 828.98 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-020 (Modified Grain method) Subcooled liquid VP: 5.23E-017 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): 2.092 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.845E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -17.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7964 Biowin2 (Non-Linear Model) : 0.6811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1831 (months ) Biowin4 (Primary Survey Model) : 3.2899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2882 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2603 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): 6.97E-015 Pa (5.23E-017 mm Hg) Log Koa (Koawin est ): 21.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.3E+008 Octanol/air (Koa) model: 2.86E+008 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 = 147.7761 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 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 : 9.882E+005 Log Koc: 5.995 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 = 1.909 (BCF = 81.14) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.394E+016 hours (9.975E+014 days) Half-Life from Model Lake : 2.612E+017 hours (1.088E+016 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0104 1.74 1000 Water 10.5 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.685 1.3e+004 0 Persistence Time: 2.42e+003 hr
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