Try beta.chemspider
(2-Phenyl-1,3-thiazol-4-yl)methyl 3,3-diphenylpropanoate
c1ccc(cc1)c2nc(cs2)COC(=O)CC(c3ccccc3)c4ccccc4
InChI=1S/C25H21NO2S/c27-24(28-17-22-18-29-25(26-22)21-14-8-3-9-15-21)16-23(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-15,18,23H,16-17H2
ONZLNRDVYRGSQX-UHFFFAOYSA-N
CSID:1788295, http://www.chemspider.com/Chemical-Structure.1788295.html (accessed 07:45, Apr 25, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.79 (Adapted Stein & Brown method) Melting Pt (deg C): 226.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-011 (Modified Grain method) Subcooled liquid VP: 4.8E-009 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): 0.01685 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -9.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1705 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4477 (weeks-months) Biowin4 (Primary Survey Model) : 3.4464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0172 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0729 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): 6.4E-007 Pa (4.8E-009 mm Hg) Log Koa (Koawin est ): 15.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69 Octanol/air (Koa) model: 1.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3612 E-12 cm3/molecule-sec Half-Life = 0.552 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.207E+006 Log Koc: 6.914 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.643E-002 L/mol-sec Kb Half-Life at pH 8: 142.162 days Kb Half-Life at pH 7: 3.892 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.045 (BCF = 1.109e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 6.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+008 hours (7.289E+006 days) Half-Life from Model Lake : 1.908E+009 hours (7.951E+007 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.00675 13.3 1000 Water 2.84 900 1000 Soil 45.9 1.8e+003 1000 Sediment 51.2 8.1e+003 0 Persistence Time: 3.5e+003 hr
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