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- Double-bond stereo
6-{(2E)-2-[(2E)-3-(2-Furyl)-2-propen-1-ylidene]hydrazino}-N,N'-diphenyl-1,3,5-triazine-2,4-diamine
N(=C/C=C/c1occc1)\Nc2nc(nc(n2)Nc3ccccc3)Nc4ccccc4
InChI=1S/C22H19N7O/c1-3-9-17(10-4-1)24-20-26-21(25-18-11-5-2-6-12-18)28-22(27-20)29-23-15-7-13-19-14-8-16-30-19/h1-16H,(H3,24,25,26,27,28,29)/b13-7+,23-15+
KTNRXDLOEQBBNV-VMDSVTINSA-N
CSID:7917533, http://www.chemspider.com/Chemical-Structure.7917533.html (accessed 06:52, Jun 18, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.37 (Adapted Stein & Brown method) Melting Pt (deg C): 238.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-012 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.06992 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.919E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -12.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3565 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8491 (months ) Biowin4 (Primary Survey Model) : 3.0098 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6003 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9149 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): 1.41E-007 Pa (1.06E-009 mm Hg) Log Koa (Koawin est ): 17.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.2 Octanol/air (Koa) model: 1.87E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.3400 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.9400 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.810 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.958 Min (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 = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.76E+006 Log Koc: 6.989 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 = 3.179 (BCF = 1511) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 9.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.291E+011 hours (5.38E+009 days) Half-Life from Model Lake : 1.409E+012 hours (5.869E+010 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 3.9e-005 0.797 1000 Water 4.26 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 33.2 1.3e+004 0 Persistence Time: 4.19e+003 hr
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