Try beta.chemspider
4,5-Dimethoxy-2-({[(4-methoxybenzyl)oxy]carbonyl}amino)benzoic acid
COc1ccc(cc1)COC(=O)Nc2cc(c(cc2C(=O)O)OC)OC
InChI=1S/C18H19NO7/c1-23-12-6-4-11(5-7-12)10-26-18(22)19-14-9-16(25-3)15(24-2)8-13(14)17(20)21/h4-9H,10H2,1-3H3,(H,19,22)(H,20,21)
JKDUSQBFRLNELB-UHFFFAOYSA-N
CSID:3018177, http://www.chemspider.com/Chemical-Structure.3018177.html (accessed 01:45, May 21, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.12 (Adapted Stein & Brown method) Melting Pt (deg C): 210.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-010 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 1.741 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -15.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2276 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2674 (weeks-months) Biowin4 (Primary Survey Model) : 3.7591 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5511 Biowin6 (MITI Non-Linear Model): 0.3966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8171 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): 4.87E-006 Pa (3.65E-008 mm Hg) Log Koa (Koawin est ): 19.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.616 Octanol/air (Koa) model: 9.84E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.3722 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 262 Log Koc: 2.418 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.948E-002 L/mol-sec Kb Half-Life at pH 8: 162.137 days Kb Half-Life at pH 7: 4.439 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 7.34E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+014 hours (6.318E+012 days) Half-Life from Model Lake : 1.654E+015 hours (6.892E+013 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 1.83e-009 1.39 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.08 8.1e+003 0 Persistence Time: 1.9e+003 hr
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