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- Double-bond stereo
(2E)-3-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid
COc1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=C/C(=O)O
InChI=1S/C19H16N2O3/c1-24-17-10-7-14(8-11-17)19-15(9-12-18(22)23)13-21(20-19)16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23)/b12-9+
QQLAJYFBOAHMSU-FMIVXFBMSA-N
CSID:774732, http://www.chemspider.com/Chemical-Structure.774732.html (accessed 13:05, May 4, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.93 (Adapted Stein & Brown method) Melting Pt (deg C): 214.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-010 (Modified Grain method) Subcooled liquid VP: 2.06E-008 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): 14.66 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.636E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -14.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9277 Biowin2 (Non-Linear Model) : 0.9589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8197 (weeks ) Biowin4 (Primary Survey Model) : 3.8531 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2305 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2381 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): 2.75E-006 Pa (2.06E-008 mm Hg) Log Koa (Koawin est ): 17.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 2.31E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0186 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.6786 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2943 Log Koc: 3.469 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: 3.75 (estimated) Volatilization from Water: Henry LC: 1.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.178E+012 hours (2.991E+011 days) Half-Life from Model Lake : 7.83E+013 hours (3.263E+012 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.56e-007 3.48 1000 Water 15.9 360 1000 Soil 82.9 720 1000 Sediment 1.19 3.24e+003 0 Persistence Time: 790 hr
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