Try beta.chemspider
Dibenzyl sebacate
c1ccc(cc1)COC(=O)CCCCCCCCC(=O)OCc2ccccc2
InChI=1S/C24H30O4/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2
DVLXEVMGHXWBOZ-UHFFFAOYSA-N
CSID:8460, http://www.chemspider.com/Chemical-Structure.8460.html (accessed 16:35, Apr 25, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.47 (Adapted Stein & Brown method) Melting Pt (deg C): 103.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 6.36E-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): 0.006531 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-008 atm-m3/mole Group Method: 8.48E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.477E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -6.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1700 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7636 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6278 Biowin6 (MITI Non-Linear Model): 0.6822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8551 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): 8.48E-005 Pa (6.36E-007 mm Hg) Log Koa (Koawin est ): 12.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0354 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.561 Mackay model : 0.739 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8695 E-12 cm3/molecule-sec Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.041E+005 Log Koc: 5.310 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.908E-001 L/mol-sec Kb Half-Life at pH 8: 42.049 days Kb Half-Life at pH 7: 1.151 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.011 (BCF = 1025) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 8.48E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.35E+007 hours (5.626E+005 days) Half-Life from Model Lake : 1.473E+008 hours (6.138E+006 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.000696 11.7 1000 Water 1.92 900 1000 Soil 41.8 1.8e+003 1000 Sediment 56.3 8.1e+003 0 Persistence Time: 3.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight