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2-Dodecanoyl-4-methylphenyl benzoate
CCCCCCCCCCCC(=O)c1cc(ccc1OC(=O)c2ccccc2)C
InChI=1S/C26H34O3/c1-3-4-5-6-7-8-9-10-14-17-24(27)23-20-21(2)18-19-25(23)29-26(28)22-15-12-11-13-16-22/h11-13,15-16,18-20H,3-10,14,17H2,1-2H3
MQRQSYCUPYAYDA-UHFFFAOYSA-N
CSID:3553678, http://www.chemspider.com/Chemical-Structure.3553678.html (accessed 21:57, Apr 26, 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) = 8.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.93 (Adapted Stein & Brown method) Melting Pt (deg C): 190.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-009 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 0.0003394 log Kow used: 8.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.233E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.18 (KowWin est) Log Kaw used: -4.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0319 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6905 (weeks-months) Biowin4 (Primary Survey Model) : 3.6907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6016 Biowin6 (MITI Non-Linear Model): 0.4994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4384 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): 1.04E-005 Pa (7.83E-008 mm Hg) Log Koa (Koawin est ): 12.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.287 Octanol/air (Koa) model: 2.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7101 E-12 cm3/molecule-sec Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.725E+005 Log Koc: 5.571 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.727E-001 L/mol-sec Kb Half-Life at pH 8: 29.416 days Kb Half-Life at pH 7: 294.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.848 (BCF = 7.05) log Kow used: 8.18 (estimated) Volatilization from Water: Henry LC: 4.38E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2657 hours (110.7 days) Half-Life from Model Lake : 2.915E+004 hours (1215 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.104 12.4 1000 Water 1.8 900 1000 Soil 32.4 1.8e+003 1000 Sediment 65.7 8.1e+003 0 Persistence Time: 3.39e+003 hr
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