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2-(4-Chloro-2-methylphenoxy)-N'-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)acetohydrazide
Cc1cc(ccc1OCC(=O)NN=C2C(=O)NC(=O)NC2=O)Cl
InChI=1S/C13H11ClN4O5/c1-6-4-7(14)2-3-8(6)23-5-9(19)17-18-10-11(20)15-13(22)16-12(10)21/h2-4H,5H2,1H3,(H,17,19)(H2,15,16,20,21,22)
QXVDGYXKDMQUCU-UHFFFAOYSA-N
CSID:4680201, http://www.chemspider.com/Chemical-Structure.4680201.html (accessed 19:47, Jul 8, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.63 (Adapted Stein & Brown method) Melting Pt (deg C): 320.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-017 (Modified Grain method) Subcooled liquid VP: 2.36E-014 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): 1904 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5636.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.551E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -18.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5905 Biowin2 (Non-Linear Model) : 0.2707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1111 (months ) Biowin4 (Primary Survey Model) : 3.2023 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0214 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0202 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): 3.15E-012 Pa (2.36E-014 mm Hg) Log Koa (Koawin est ): 18.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+005 Octanol/air (Koa) model: 1.22E+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 = 19.6057 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.547 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 : 1629 Log Koc: 3.212 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 2.36E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.566E+016 hours (1.902E+015 days) Half-Life from Model Lake : 4.981E+017 hours (2.075E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.57e-005 13.1 1000 Water 46.2 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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