Try beta.chemspider
2,4-Dicyclohexyl 1-hexyl 1,2,4-benzenetricarboxylate
CCCCCCOC(=O)c1ccc(cc1C(=O)OC2CCCCC2)C(=O)OC3CCCCC3
InChI=1S/C27H38O6/c1-2-3-4-11-18-31-26(29)23-17-16-20(25(28)32-21-12-7-5-8-13-21)19-24(23)27(30)33-22-14-9-6-10-15-22/h16-17,19,21-22H,2-15,18H2,1H3
LUVTVPLLIUIVOH-UHFFFAOYSA-N
CSID:77840, http://www.chemspider.com/Chemical-Structure.77840.html (accessed 22:27, Jun 15, 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) = 8.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.25 (Adapted Stein & Brown method) Melting Pt (deg C): 181.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-010 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 7.337e-005 log Kow used: 8.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-008 atm-m3/mole Group Method: 1.17E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.597E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.49 (KowWin est) Log Kaw used: -6.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1602 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9047 (weeks ) Biowin4 (Primary Survey Model) : 4.1420 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8733 Biowin6 (MITI Non-Linear Model): 0.7788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3232 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): 3.21E-006 Pa (2.41E-008 mm Hg) Log Koa (Koawin est ): 14.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.934 Octanol/air (Koa) model: 94.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2821 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.592E+006 Log Koc: 6.555 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.571E-002 L/mol-sec Kb Half-Life at pH 8: 93.599 days Kb Half-Life at pH 7: 2.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.764 (BCF = 581) log Kow used: 8.49 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.072E+006 hours (4.465E+004 days) Half-Life from Model Lake : 1.169E+007 hours (4.871E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.139 8.21 1000 Water 3.43 360 1000 Soil 34.2 720 1000 Sediment 62.2 3.24e+003 0 Persistence Time: 1.42e+003 hr
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