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3-(1,3-Diphenyl-1H-pyrazol-4-yl)-2-propynoate
c1ccc(cc1)c2c(cn(n2)c3ccccc3)C#CC(=O)[O-]
InChI=1S/C18H12N2O2/c21-17(22)12-11-15-13-20(16-9-5-2-6-10-16)19-18(15)14-7-3-1-4-8-14/h1-10,13H,(H,21,22)/p-1
VYVBMBLZLJPVDT-UHFFFAOYSA-M
CSID:1582378, http://www.chemspider.com/Chemical-Structure.1582378.html (accessed 08:02, Jun 16, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.11 (Adapted Stein & Brown method) Melting Pt (deg C): 206.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-010 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 70.8 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.318 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 : 1.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.981E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -13.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9392 Biowin2 (Non-Linear Model) : 0.9591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9707 (weeks ) Biowin4 (Primary Survey Model) : 3.8271 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1260 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4095 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): 8.2E-006 Pa (6.15E-008 mm Hg) Log Koa (Koawin est ): 16.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.366 Octanol/air (Koa) model: 6.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3933 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.367 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4134 Log Koc: 3.616 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: 3.16 (estimated) Volatilization from Water: Henry LC: 1.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.952E+011 hours (2.897E+010 days) Half-Life from Model Lake : 7.584E+012 hours (3.16E+011 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 5.16e-007 8.63 1000 Water 16.6 360 1000 Soil 83.1 720 1000 Sediment 0.375 3.24e+003 0 Persistence Time: 778 hr
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