2-Oxotetrahydro-3-furanyl 2-(3,4-dipropoxybenzoyl)benzoate
CCCOc1ccc(cc1OCCC)C(=O)c2ccccc2C(=O)OC3CCOC3=O
InChI=1S/C24H26O7/c1-3-12-28-19-10-9-16(15-21(19)29-13-4-2)22(25)17-7-5-6-8-18(17)23(26)31-20-11-14-30-24(20)27/h5-10,15,20H,3-4,11-14H2,1-2H3
APUOHHVGNOQUIR-UHFFFAOYSA-N
CSID:4203683, http://www.chemspider.com/Chemical-Structure.4203683.html (accessed 20:39, Mar 28, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.84 (Adapted Stein & Brown method) Melting Pt (deg C): 238.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-009 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): 2.722 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -10.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1635 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3984 (weeks-months) Biowin4 (Primary Survey Model) : 3.8224 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9470 Biowin6 (MITI Non-Linear Model): 0.8215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2202 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (Koawin est ): 13.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: 10.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4322 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.098 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2961 Log Koc: 3.471 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.062 (BCF = 11.55) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.023E+008 hours (3.76E+007 days) Half-Life from Model Lake : 9.843E+009 hours (4.101E+008 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0127 6.2 1000 Water 12.1 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.662 8.1e+003 0 Persistence Time: 1.76e+003 hr
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