Try beta.chemspider
4,4'-[(3-Ethoxy-4-hydroxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CCOc1cc(ccc1O)C(c2c(nn(c2O)c3ccccc3)C)c4c(nn(c4O)c5ccccc5)C
InChI=1S/C29H28N4O4/c1-4-37-24-17-20(15-16-23(24)34)27(25-18(2)30-32(28(25)35)21-11-7-5-8-12-21)26-19(3)31-33(29(26)36)22-13-9-6-10-14-22/h5-17,27,34-36H,4H2,1-3H3
WODVOZFSTVXAET-UHFFFAOYSA-N
CSID:12814286, http://www.chemspider.com/Chemical-Structure.12814286.html (accessed 17:17, Jul 6, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.03 (Adapted Stein & Brown method) Melting Pt (deg C): 304.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-019 (Modified Grain method) Subcooled liquid VP: 6.36E-016 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): 0.0007745 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.990E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -26.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 33.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4107 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0323 (months ) Biowin4 (Primary Survey Model) : 3.1317 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1474 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4265 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): 8.48E-014 Pa (6.36E-016 mm Hg) Log Koa (Koawin est ): 33.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+007 Octanol/air (Koa) model: 2.37E+021 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 = 122.7022 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 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 : 3.703E+007 Log Koc: 7.569 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 = 4.794 (BCF = 6.225e+004) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 2.59E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.037E+025 hours (2.099E+024 days) Half-Life from Model Lake : 5.495E+026 hours (2.29E+025 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 1.89e-013 2.09 1000 Water 1.29 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 6.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight