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Phenyl 2-{[4-(2-methyl-2-propanyl)benzoyl]oxy}benzoate
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccccc2C(=O)Oc3ccccc3
InChI=1S/C24H22O4/c1-24(2,3)18-15-13-17(14-16-18)22(25)28-21-12-8-7-11-20(21)23(26)27-19-9-5-4-6-10-19/h4-16H,1-3H3
GQYORLJHPUQBCV-UHFFFAOYSA-N
CSID:1298432, http://www.chemspider.com/Chemical-Structure.1298432.html (accessed 19:52, Apr 29, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.40 (Adapted Stein & Brown method) Melting Pt (deg C): 148.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 5.39E-007 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): 0.03266 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -5.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8618 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4620 (weeks-months) Biowin4 (Primary Survey Model) : 3.6169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4613 Biowin6 (MITI Non-Linear Model): 0.2022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4156 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): 7.19E-005 Pa (5.39E-007 mm Hg) Log Koa (Koawin est ): 11.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0417 Octanol/air (Koa) model: 0.0778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.601 Mackay model : 0.77 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2619 E-12 cm3/molecule-sec Half-Life = 1.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.259E+005 Log Koc: 5.100 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.056E-001 L/mol-sec Kb Half-Life at pH 8: 13.246 days Kb Half-Life at pH 7: 132.464 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.925 (BCF = 8411) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 7.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.436E+004 hours (598.4 days) Half-Life from Model Lake : 1.568E+005 hours (6535 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.18 31.1 1000 Water 3.59 900 1000 Soil 42.7 1.8e+003 1000 Sediment 53.5 8.1e+003 0 Persistence Time: 2.92e+003 hr
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