Try beta.chemspider
2-Oxo-2-(2,4,5-trimethylphenyl)ethyl 3,3-diphenylpropanoate
Cc1cc(c(cc1C)C(=O)COC(=O)CC(c2ccccc2)c3ccccc3)C
InChI=1S/C26H26O3/c1-18-14-20(3)23(15-19(18)2)25(27)17-29-26(28)16-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,24H,16-17H2,1-3H3
VFYJMGVQWBZKDH-UHFFFAOYSA-N
CSID:1572602, http://www.chemspider.com/Chemical-Structure.1572602.html (accessed 21:48, Jun 3, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.46 (Adapted Stein & Brown method) Melting Pt (deg C): 198.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-010 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 0.01983 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.931E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -7.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2194 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2074 (months ) Biowin4 (Primary Survey Model) : 3.2325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3359 Biowin6 (MITI Non-Linear Model): 0.1338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2375 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): 6.75E-006 Pa (5.06E-008 mm Hg) Log Koa (Koawin est ): 13.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.445 Octanol/air (Koa) model: 4.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3728 E-12 cm3/molecule-sec Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.058E+005 Log Koc: 5.485 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-001 L/mol-sec Kb Half-Life at pH 8: 28.799 days Kb Half-Life at pH 7: 287.993 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.214 (BCF = 1635) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 1.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.995E+005 hours (2.498E+004 days) Half-Life from Model Lake : 6.54E+006 hours (2.725E+005 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.99 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 0.042 9.05 1000 Water 2.26 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 4.71e+003 hr
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