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4-[(2-Phenoxyethoxy)carbonyl]phenyl 4-(heptyloxy)benzoate
CCCCCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)OCCOc3ccccc3
InChI=1S/C29H32O6/c1-2-3-4-5-9-20-32-26-16-12-24(13-17-26)29(31)35-27-18-14-23(15-19-27)28(30)34-22-21-33-25-10-7-6-8-11-25/h6-8,10-19H,2-5,9,20-22H2,1H3
DLGHLGYKZUUCEV-UHFFFAOYSA-N
CSID:20689144, http://www.chemspider.com/Chemical-Structure.20689144.html (accessed 14:05, 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) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 0.000302 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.257E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: -8.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3694 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6305 (weeks-months) Biowin4 (Primary Survey Model) : 4.0463 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8748 Biowin6 (MITI Non-Linear Model): 0.7896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3240 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): 3.09E-007 Pa (2.32E-009 mm Hg) Log Koa (Koawin est ): 15.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7 Octanol/air (Koa) model: 1.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1868 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.909E+005 Log Koc: 5.839 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.701E-001 L/mol-sec Kb Half-Life at pH 8: 21.674 days Kb Half-Life at pH 7: 216.743 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.433 (BCF = 271.1) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 1.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.3E+006 hours (3.458E+005 days) Half-Life from Model Lake : 9.054E+007 hours (3.773E+006 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0402 3.82 1000 Water 1.87 900 1000 Soil 31.7 1.8e+003 1000 Sediment 66.4 8.1e+003 0 Persistence Time: 3.31e+003 hr
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