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- Double-bond stereo
N'-[(E)-(2,5-Dichlorophenyl)methylene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide
c1cc(c(cc1Cl)/C=N/NC(=O)Cc2c(=O)[nH]c(=O)[nH]n2)Cl
InChI=1S/C12H9Cl2N5O3/c13-7-1-2-8(14)6(3-7)5-15-18-10(20)4-9-11(21)16-12(22)19-17-9/h1-3,5H,4H2,(H,18,20)(H2,16,19,21,22)/b15-5+
KVPMWPOASPRHFZ-PJQLUOCWSA-N
CSID:5259733, http://www.chemspider.com/Chemical-Structure.5259733.html (accessed 07:40, Jun 17, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.06 (Adapted Stein & Brown method) Melting Pt (deg C): 294.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-016 (Modified Grain method) Subcooled liquid VP: 7.28E-013 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): 625.2 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.192E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -14.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2198 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0299 (months ) Biowin4 (Primary Survey Model) : 3.0234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2291 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1957 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): 9.71E-011 Pa (7.28E-013 mm Hg) Log Koa (Koawin est ): 15.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+004 Octanol/air (Koa) model: 2.18E+003 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 = 13.1221 E-12 cm3/molecule-sec Half-Life = 0.815 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.781 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 : 4331 Log Koc: 3.637 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 = 0.241 (BCF = 1.741) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 4.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.37E+013 hours (9.874E+011 days) Half-Life from Model Lake : 2.585E+014 hours (1.077E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00123 19.6 1000 Water 40.1 1.44e+003 1000 Soil 59.8 2.88e+003 1000 Sediment 0.0909 1.3e+004 0 Persistence Time: 1.35e+003 hr
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