Try beta.chemspider
Di-sec-butyl 1,1':4',1''-terphenyl-4,4''-dicarboxylate
CCC(C)OC(=O)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)C(=O)OC(C)CC
InChI=1S/C28H30O4/c1-5-19(3)31-27(29)25-15-11-23(12-16-25)21-7-9-22(10-8-21)24-13-17-26(18-14-24)28(30)32-20(4)6-2/h7-20H,5-6H2,1-4H3
ZHDLGBRRNPINJX-UHFFFAOYSA-N
CSID:2683378, http://www.chemspider.com/Chemical-Structure.2683378.html (accessed 07:06, May 7, 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) = 7.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.59 (Adapted Stein & Brown method) Melting Pt (deg C): 181.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method) Subcooled liquid VP: 8.24E-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): 0.000296 log Kow used: 7.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00039641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-009 atm-m3/mole Group Method: 7.73E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.656E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.99 (KowWin est) Log Kaw used: -6.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8909 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5281 (weeks-months) Biowin4 (Primary Survey Model) : 3.6845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2165 Biowin6 (MITI Non-Linear Model): 0.0556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5634 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): 1.1E-006 Pa (8.24E-009 mm Hg) Log Koa (Koawin est ): 14.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73 Octanol/air (Koa) model: 81.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1983 E-12 cm3/molecule-sec Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.573E+006 Log Koc: 6.197 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.731E-002 L/mol-sec Kb Half-Life at pH 8: 215.007 days Kb Half-Life at pH 7: 5.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.452 (BCF = 2834) log Kow used: 7.99 (estimated) Volatilization from Water: Henry LC: 7.73E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.572E+005 hours (6548 days) Half-Life from Model Lake : 1.715E+006 hours (7.145E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.103 13.4 1000 Water 1.8 900 1000 Soil 33 1.8e+003 1000 Sediment 65.1 8.1e+003 0 Persistence Time: 3.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight