- Double-bond stereo
3-[(2E)-2-(2-Naphthylmethylene)hydrazino]-5-phenyl-1,2,4-triazine
n1c(nncc1c2ccccc2)N/N=C/c4cc3ccccc3cc4
InChI=1S/C20H15N5/c1-2-7-17(8-3-1)19-14-22-25-20(23-19)24-21-13-15-10-11-16-6-4-5-9-18(16)12-15/h1-14H,(H,23,24,25)/b21-13+
BLGKORKZCFZPSW-FYJGNVAPSA-N
CSID:7888848, http://www.chemspider.com/Chemical-Structure.7888848.html (accessed 15:56, Mar 29, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.54 (Adapted Stein & Brown method) Melting Pt (deg C): 227.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-011 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 21.15 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.506E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -7.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7207 Biowin2 (Non-Linear Model) : 0.5467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5021 (weeks-months) Biowin4 (Primary Survey Model) : 3.3832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1588 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1532 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): 5.44E-007 Pa (4.08E-009 mm Hg) Log Koa (Koawin est ): 10.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51 Octanol/air (Koa) model: 0.00286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.186 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2736 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.765E+005 Log Koc: 5.678 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 = 1.657 (BCF = 45.41) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.382E+005 hours (1.826E+004 days) Half-Life from Model Lake : 4.781E+006 hours (1.992E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.138 4.12 1000 Water 17.7 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.461 8.1e+003 0 Persistence Time: 1.14e+003 hr
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