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N'-{5-Amino-6-[(4-ethoxyphenyl)amino]-4-pyrimidinyl}-2-(2,4-dichlorophenoxy)acetohydrazide
CCOc1ccc(cc1)Nc2c(c(ncn2)NNC(=O)COc3ccc(cc3Cl)Cl)N
InChI=1S/C20H20Cl2N6O3/c1-2-30-14-6-4-13(5-7-14)26-19-18(23)20(25-11-24-19)28-27-17(29)10-31-16-8-3-12(21)9-15(16)22/h3-9,11H,2,10,23H2,1H3,(H,27,29)(H2,24,25,26,28)
CHWSJEKHLTUMJS-UHFFFAOYSA-N
CSID:12089597, http://www.chemspider.com/Chemical-Structure.12089597.html (accessed 21:52, Jun 15, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.78 (Adapted Stein & Brown method) Melting Pt (deg C): 285.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-015 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 10.84 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.845E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -22.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0416 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3759 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7868 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9591 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): 3.36E-010 Pa (2.52E-012 mm Hg) Log Koa (Koawin est ): 24.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+003 Octanol/air (Koa) model: 1.19E+012 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 = 178.6328 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.719 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 : 5.454E+004 Log Koc: 4.737 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 = 1.152 (BCF = 14.18) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 1.27E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.923E+020 hours (4.135E+019 days) Half-Life from Model Lake : 1.083E+022 hours (4.511E+020 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 2.93e-012 1.44 1000 Water 14 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.32e+003 hr
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