Try beta.chemspider
Dimethyl 2-({[2-(3,4,5-trimethoxyphenyl)acetoxy]acetyl}amino)terephthalate
COc1cc(cc(c1OC)OC)CC(=O)OCC(=O)Nc2cc(ccc2C(=O)OC)C(=O)OC
InChI=1S/C23H25NO10/c1-29-17-8-13(9-18(30-2)21(17)31-3)10-20(26)34-12-19(25)24-16-11-14(22(27)32-4)6-7-15(16)23(28)33-5/h6-9,11H,10,12H2,1-5H3,(H,24,25)
XKGCAVROKUOSOW-UHFFFAOYSA-N
CSID:2664987, http://www.chemspider.com/Chemical-Structure.2664987.html (accessed 23:26, Jul 5, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.42 (Adapted Stein & Brown method) Melting Pt (deg C): 255.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-013 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 4.016 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.549 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-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.499E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -17.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7043 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2657 (weeks-months) Biowin4 (Primary Survey Model) : 4.2169 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0780 Biowin6 (MITI Non-Linear Model): 0.8803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3470 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): 1.55E-008 Pa (1.16E-010 mm Hg) Log Koa (Koawin est ): 20.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 194 Octanol/air (Koa) model: 5.5E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.3343 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 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 : 6043 Log Koc: 3.781 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.015E-001 L/mol-sec Kb Half-Life at pH 8: 10.009 days Kb Half-Life at pH 7: 100.093 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.471 (BCF = 29.59) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 7.22E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+016 hours (7.368E+014 days) Half-Life from Model Lake : 1.929E+017 hours (8.037E+015 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 7.52e-009 1.26 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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