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2,2-Bis[(benzoyloxy)methyl]butyl benzoate
O=C(OCC(CC)(COC(=O)c1ccccc1)COC(=O)c2ccccc2)c3ccccc3
InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
OWVAEQAOZDETGQ-UHFFFAOYSA-N
CSID:10661394, http://www.chemspider.com/Chemical-Structure.10661394.html (accessed 01:32, Jun 1, 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): 509.39 (Adapted Stein & Brown method) Melting Pt (deg C): 191.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.008535 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-011 atm-m3/mole Group Method: 3.88E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.948E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -8.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2579 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4870 (weeks-months) Biowin4 (Primary Survey Model) : 3.7517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8040 Biowin6 (MITI Non-Linear Model): 0.7135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2649 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 15.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 273 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7214 E-12 cm3/molecule-sec Half-Life = 1.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.37E+006 Log Koc: 6.528 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.746E-002 L/mol-sec Kb Half-Life at pH 8: 214.122 days Kb Half-Life at pH 7: 5.862 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.046 (BCF = 1.112e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 3.88E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.189E+009 hours (1.329E+008 days) Half-Life from Model Lake : 3.478E+010 hours (1.449E+009 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 0.000108 29.4 1000 Water 2.82 900 1000 Soil 46.4 1.8e+003 1000 Sediment 50.8 8.1e+003 0 Persistence Time: 3.55e+003 hr
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