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2-(4-Methylphenyl)-2-oxoethyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
Cc1ccc(cc1)C(=O)COC(=O)c2ccc(cc2)c3nnc(o3)c4ccccc4
InChI=1S/C24H18N2O4/c1-16-7-9-17(10-8-16)21(27)15-29-24(28)20-13-11-19(12-14-20)23-26-25-22(30-23)18-5-3-2-4-6-18/h2-14H,15H2,1H3
BXXBRYYBMOYBLC-UHFFFAOYSA-N
CSID:1024520, http://www.chemspider.com/Chemical-Structure.1024520.html (accessed 10:09, May 9, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.44 (Adapted Stein & Brown method) Melting Pt (deg C): 249.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-013 (Modified Grain method) Subcooled liquid VP: 2.53E-010 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): 2.234 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.140E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -11.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9216 Biowin2 (Non-Linear Model) : 0.9662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3836 (weeks-months) Biowin4 (Primary Survey Model) : 3.4160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1860 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7521 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): 3.37E-008 Pa (2.53E-010 mm Hg) Log Koa (Koawin est ): 15.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.9 Octanol/air (Koa) model: 254 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 = 14.3794 E-12 cm3/molecule-sec Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.926 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 : 7.302E+004 Log Koc: 4.863 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.947E-001 L/mol-sec Kb Half-Life at pH 8: 13.489 days Kb Half-Life at pH 7: 134.891 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.297 (BCF = 19.83) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034E+010 hours (4.309E+008 days) Half-Life from Model Lake : 1.128E+011 hours (4.701E+009 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.00483 17.9 1000 Water 11.4 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.85e+003 hr
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