Try beta.chemspider
Propyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CCCOC(=O)c1ccc(cc1)NC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C20H23NO6/c1-5-10-27-20(23)13-6-8-15(9-7-13)21-19(22)14-11-16(24-2)18(26-4)17(12-14)25-3/h6-9,11-12H,5,10H2,1-4H3,(H,21,22)
TVCVJIREDPIIJB-UHFFFAOYSA-N
CSID:1289345, http://www.chemspider.com/Chemical-Structure.1289345.html (accessed 12:22, Apr 23, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.03 (Adapted Stein & Brown method) Melting Pt (deg C): 222.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-011 (Modified Grain method) Subcooled liquid VP: 7.57E-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): 5.321 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.328E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -12.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3498 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2856 (weeks-months) Biowin4 (Primary Survey Model) : 3.9747 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8071 Biowin6 (MITI Non-Linear Model): 0.6689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1352 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): 1.01E-006 Pa (7.57E-009 mm Hg) Log Koa (Koawin est ): 16.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97 Octanol/air (Koa) model: 5.51E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.1258 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.335 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 : 956.3 Log Koc: 2.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.717E-002 L/mol-sec Kb Half-Life at pH 8: 170.052 days Kb Half-Life at pH 7: 4.656 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.936 (BCF = 86.33) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 2.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.942E+011 hours (1.643E+010 days) Half-Life from Model Lake : 4.3E+012 hours (1.792E+011 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 3.7e-006 2.67 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.704 8.1e+003 0 Persistence Time: 1.83e+003 hr
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