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3,4-Hexanediyldi-4,1-phenylene dibutanoate
CCCC(=O)Oc1ccc(cc1)C(CC)C(CC)c2ccc(cc2)OC(=O)CCC
InChI=1S/C26H34O4/c1-5-9-25(27)29-21-15-11-19(12-16-21)23(7-3)24(8-4)20-13-17-22(18-14-20)30-26(28)10-6-2/h11-18,23-24H,5-10H2,1-4H3
JTBPVVVYALFNNO-UHFFFAOYSA-N
CSID:105760, http://www.chemspider.com/Chemical-Structure.105760.html (accessed 03:28, May 21, 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) = 7.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.68 (Adapted Stein & Brown method) Melting Pt (deg C): 122.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-008 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 0.0006796 log Kow used: 7.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00040098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.243E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.71 (KowWin est) Log Kaw used: -4.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0098 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4226 (weeks-months) Biowin4 (Primary Survey Model) : 3.5763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5226 Biowin6 (MITI Non-Linear Model): 0.4271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0913 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): 5.01E-005 Pa (3.76E-007 mm Hg) Log Koa (Koawin est ): 12.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0598 Octanol/air (Koa) model: 0.346 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.827 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6424 E-12 cm3/molecule-sec Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.885 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.29E+005 Log Koc: 5.723 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.795E-001 L/mol-sec Kb Half-Life at pH 8: 9.121 days Kb Half-Life at pH 7: 91.212 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.831 (BCF = 6776) log Kow used: 7.71 (estimated) Volatilization from Water: Henry LC: 8.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1335 hours (55.63 days) Half-Life from Model Lake : 1.473E+004 hours (613.9 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.12 13.8 1000 Water 1.84 900 1000 Soil 32 1.8e+003 1000 Sediment 66 8.1e+003 0 Persistence Time: 3.35e+003 hr
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