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- Double-bond stereo
3-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-one
Cc1c(=O)[nH]c(nn1)N/N=C/c2cc(ccc2O)Br
InChI=1S/C11H10BrN5O2/c1-6-10(19)14-11(17-15-6)16-13-5-7-4-8(12)2-3-9(7)18/h2-5,18H,1H3,(H2,14,16,17,19)/b13-5+
QODAIQABCVSDHD-WLRTZDKTSA-N
CSID:12524806, http://www.chemspider.com/Chemical-Structure.12524806.html (accessed 07:31, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.41 (Adapted Stein & Brown method) Melting Pt (deg C): 244.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-013 (Modified Grain method) Subcooled liquid VP: 4.5E-011 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): 24.36 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9947e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.292E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -15.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.5813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3490 (weeks-months) Biowin4 (Primary Survey Model) : 3.4717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1208 Biowin6 (MITI Non-Linear Model): 0.0351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0162 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): 6E-009 Pa (4.5E-011 mm Hg) Log Koa (Koawin est ): 18.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 500 Octanol/air (Koa) model: 1.79E+006 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 = 82.6052 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.554 Hrs 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 : 2.401E+004 Log Koc: 4.380 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 = 2.131 (BCF = 135.3) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.588E+013 hours (2.745E+012 days) Half-Life from Model Lake : 7.187E+014 hours (2.995E+013 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 3.79e-006 3.11 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
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