N'-[(4-Chlorophenoxy)acetyl]-1-(4-methoxy-6-methyl-2-pyrimidinyl)-3-piperidinecarbohydrazide
Cc1cc(nc(n1)N2CCCC(C2)C(=O)NNC(=O)COc3ccc(cc3)Cl)OC
InChI=1S/C20H24ClN5O4/c1-13-10-18(29-2)23-20(22-13)26-9-3-4-14(11-26)19(28)25-24-17(27)12-30-16-7-5-15(21)6-8-16/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,24,27)(H,25,28)
ARUQHANWJUJMPJ-UHFFFAOYSA-N
CSID:2481472, http://www.chemspider.com/Chemical-Structure.2481472.html (accessed 10:17, Apr 20, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.56 (Adapted Stein & Brown method) Melting Pt (deg C): 283.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-015 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 2.845 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8066.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.010E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -12.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4718 Biowin2 (Non-Linear Model) : 0.0897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5878 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4162 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6281 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): 4.33E-010 Pa (3.25E-012 mm Hg) Log Koa (Koawin est ): 15.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E+003 Octanol/air (Koa) model: 1.6E+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 = 268.8936 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.640 Min 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 : 2525 Log Koc: 3.402 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 = 1.843 (BCF = 69.68) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 7.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.63E+011 hours (6.794E+009 days) Half-Life from Model Lake : 1.779E+012 hours (7.411E+010 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00454 0.955 1000 Water 6.52 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.407 3.89e+004 0 Persistence Time: 5.44e+003 hr
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