Try beta.chemspider
Dimethyl 5-[(3,4,5-triethoxybenzoyl)amino]isophthalate
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2cc(cc(c2)C(=O)OC)C(=O)OC
InChI=1S/C23H27NO8/c1-6-30-18-12-14(13-19(31-7-2)20(18)32-8-3)21(25)24-17-10-15(22(26)28-4)9-16(11-17)23(27)29-5/h9-13H,6-8H2,1-5H3,(H,24,25)
FFYKTEGGAUQFLE-UHFFFAOYSA-N
CSID:3002742, http://www.chemspider.com/Chemical-Structure.3002742.html (accessed 13:33, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.24 (Adapted Stein & Brown method) Melting Pt (deg C): 243.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method) Subcooled liquid VP: 5.55E-010 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): 0.9985 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4977 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.397E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -14.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4897 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2666 (weeks-months) Biowin4 (Primary Survey Model) : 4.0997 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9780 Biowin6 (MITI Non-Linear Model): 0.8019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3489 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): 7.4E-008 Pa (5.55E-010 mm Hg) Log Koa (Koawin est ): 18.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.5 Octanol/air (Koa) model: 1.37E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0317 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 826.4 Log Koc: 2.917 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.601E-001 L/mol-sec Kb Half-Life at pH 8: 12.153 days Kb Half-Life at pH 7: 121.531 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.187 (BCF = 154) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.023E+013 hours (2.093E+012 days) Half-Life from Model Lake : 5.48E+014 hours (2.283E+013 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 4.7e-007 2.42 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.47 8.1e+003 0 Persistence Time: 1.86e+003 hr
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