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- Double-bond stereo
N-(2-Furylmethyl)-N'-(4-methoxyphenyl)-6-[(2Z)-2-(1-naphthylmethylene)hydrazino]-1,3,5-triazine-2,4-diamine
COc1ccc(cc1)Nc2nc(nc(n2)N/N=C\c3cccc4c3cccc4)NCc5ccco5
InChI=1S/C26H23N7O2/c1-34-21-13-11-20(12-14-21)29-25-30-24(27-17-22-9-5-15-35-22)31-26(32-25)33-28-16-19-8-4-7-18-6-2-3-10-23(18)19/h2-16H,17H2,1H3,(H3,27,29,30,31,32,33)/b28-16-
QFSXPPLUVUFRMH-NTFVMDSBSA-N
CSID:4658060, http://www.chemspider.com/Chemical-Structure.4658060.html (accessed 20:19, Apr 26, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.74 (Adapted Stein & Brown method) Melting Pt (deg C): 275.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-014 (Modified Grain method) Subcooled liquid VP: 9.05E-012 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): 0.01666 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00096259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.736E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -15.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1999 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5966 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9789 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6261 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0096 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): 1.21E-009 Pa (9.05E-012 mm Hg) Log Koa (Koawin est ): 20.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+003 Octanol/air (Koa) model: 1.25E+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 = 262.7011 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.315 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.208E+007 Log Koc: 7.506 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 = 3.356 (BCF = 2269) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 2.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.492E+013 hours (2.288E+012 days) Half-Life from Model Lake : 5.992E+014 hours (2.497E+013 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 5.09e-006 0.977 1000 Water 1.65 4.32e+003 1000 Soil 66.7 8.64e+003 1000 Sediment 31.7 3.89e+004 0 Persistence Time: 1.18e+004 hr
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