Try beta.chemspider
Phenyl 2-(3-methyl-1,5-diphenyl-1H-pyrazol-4-yl)benzoate
Cc1c(c(n(n1)c2ccccc2)c3ccccc3)c4ccccc4C(=O)Oc5ccccc5
InChI=1S/C29H22N2O2/c1-21-27(25-19-11-12-20-26(25)29(32)33-24-17-9-4-10-18-24)28(22-13-5-2-6-14-22)31(30-21)23-15-7-3-8-16-23/h2-20H,1H3
WTBMVLGONJZOSK-UHFFFAOYSA-N
CSID:1701442, http://www.chemspider.com/Chemical-Structure.1701442.html (accessed 05:41, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.83 (Adapted Stein & Brown method) Melting Pt (deg C): 261.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-013 (Modified Grain method) Subcooled liquid VP: 5.86E-011 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): 0.002295 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00041159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.776E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -11.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1557 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3792 (weeks-months) Biowin4 (Primary Survey Model) : 3.4017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0273 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5225 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): 7.81E-009 Pa (5.86E-011 mm Hg) Log Koa (Koawin est ): 18.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 384 Octanol/air (Koa) model: 3.34E+005 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 = 48.0095 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.673 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.42E+006 Log Koc: 6.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.651 (BCF = 4.481e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 1.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.593E+009 hours (3.164E+008 days) Half-Life from Model Lake : 8.283E+010 hours (3.451E+009 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.012 5.35 1000 Water 1.86 900 1000 Soil 39.4 1.8e+003 1000 Sediment 58.7 8.1e+003 0 Persistence Time: 3.8e+003 hr
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