4,4'-[(2-Methoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
Cc1c(c(n(n1)c2ccccc2)O)C(c3ccccc3OC)c4c(nn(c4O)c5ccccc5)C
InChI=1S/C28H26N4O3/c1-18-24(27(33)31(29-18)20-12-6-4-7-13-20)26(22-16-10-11-17-23(22)35-3)25-19(2)30-32(28(25)34)21-14-8-5-9-15-21/h4-17,26,33-34H,1-3H3
YAQXNDCKXODUMB-UHFFFAOYSA-N
CSID:12814300, http://www.chemspider.com/Chemical-Structure.12814300.html (accessed 09:39, Apr 19, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.59 (Adapted Stein & Brown method) Melting Pt (deg C): 282.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-017 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 0.0007434 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.998E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -23.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3092 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0423 (months ) Biowin4 (Primary Survey Model) : 3.1353 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1635 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6286 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): 2.31E-012 Pa (1.73E-014 mm Hg) Log Koa (Koawin est ): 30.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+006 Octanol/air (Koa) model: 5.85E+017 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 = 107.9737 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.24E+007 Log Koc: 7.093 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 = 4.458 (BCF = 2.873e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 1.87E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.763E+021 hours (2.818E+020 days) Half-Life from Model Lake : 7.377E+022 hours (3.074E+021 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 4.32e-011 2.38 1000 Water 1.23 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.17e+003 hr
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