1,3,4-Tri-O-acetyl-2,5-di-O-benzoylpentitol
CC(=O)OCC(C(C(COC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)c2ccccc2
InChI=1S/C25H26O10/c1-16(26)31-14-22(35-25(30)20-12-8-5-9-13-20)23(34-18(3)28)21(33-17(2)27)15-32-24(29)19-10-6-4-7-11-19/h4-13,21-23H,14-15H2,1-3H3
MSWBGMHMXIBAJD-UHFFFAOYSA-N
CSID:494860, http://www.chemspider.com/Chemical-Structure.494860.html (accessed 07:02, Apr 20, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.61 (Adapted Stein & Brown method) Melting Pt (deg C): 187.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-010 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.65 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-016 atm-m3/mole Group Method: 9.30E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.117E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -13.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6430 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8692 (weeks ) Biowin4 (Primary Survey Model) : 4.3004 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0138 Biowin6 (MITI Non-Linear Model): 0.9263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4931 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 16.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2986 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.379E+006 Log Koc: 6.868 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.555E-001 L/mol-sec Kb Half-Life at pH 8: 14.442 days Kb Half-Life at pH 7: 144.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.756 (BCF = 57.02) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 9.3E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.389E+015 hours (5.786E+013 days) Half-Life from Model Lake : 1.515E+016 hours (6.312E+014 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 1.56e-009 12.6 1000 Water 16.5 360 1000 Soil 83.1 720 1000 Sediment 0.396 3.24e+003 0 Persistence Time: 779 hr
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