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4-[Bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
Cc1c(c([nH]n1)O)C(c2ccc(c(c2)OC)OC(=O)c3ccc(cc3)OC)c4c(n[nH]c4O)C
InChI=1S/C24H24N4O6/c1-12-19(22(29)27-25-12)21(20-13(2)26-28-23(20)30)15-7-10-17(18(11-15)33-4)34-24(31)14-5-8-16(32-3)9-6-14/h5-11,21H,1-4H3,(H2,25,27,29)(H2,26,28,30)
AXDVGYOZZNSGES-UHFFFAOYSA-N
CSID:3138458, http://www.chemspider.com/Chemical-Structure.3138458.html (accessed 10:12, May 12, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.17 (Adapted Stein & Brown method) Melting Pt (deg C): 322.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-018 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 72.34 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.531E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -20.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0191 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1218 (months ) Biowin4 (Primary Survey Model) : 3.4923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2591 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2963 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): 2.37E-012 Pa (1.78E-014 mm Hg) Log Koa (Koawin est ): 21.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+006 Octanol/air (Koa) model: 1.32E+009 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 = 244.1472 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 6.949E+004 Log Koc: 4.842 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.781E-001 L/mol-sec Kb Half-Life at pH 8: 28.846 days Kb Half-Life at pH 7: 288.458 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.402 (BCF = 2.523) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 1.23E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.026E+019 hours (4.274E+017 days) Half-Life from Model Lake : 1.119E+020 hours (4.663E+018 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.52e-007 0.672 1000 Water 36.1 1.44e+003 1000 Soil 63.8 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.45e+003 hr
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