Try beta.chemspider
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate
CCOc1cc(cc(c1OCC)OCC)C(=O)OCC(=O)NCc2ccc3c(c2)OCO3
InChI=1S/C23H27NO8/c1-4-27-19-10-16(11-20(28-5-2)22(19)29-6-3)23(26)30-13-21(25)24-12-15-7-8-17-18(9-15)32-14-31-17/h7-11H,4-6,12-14H2,1-3H3,(H,24,25)
GPLBMBQHBQSGHH-UHFFFAOYSA-N
CSID:3495803, http://www.chemspider.com/Chemical-Structure.3495803.html (accessed 02:23, Apr 30, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.65 (Adapted Stein & Brown method) Melting Pt (deg C): 255.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 1.469 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.492E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -15.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5793 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0101 (months ) Biowin4 (Primary Survey Model) : 4.0250 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0374 Biowin6 (MITI Non-Linear Model): 0.8909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5909 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 19.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 5.73E+006 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 = 123.7432 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.037 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 : 2.295E+005 Log Koc: 5.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.649E-002 L/mol-sec Kb Half-Life at pH 8: 104.877 days Kb Half-Life at pH 7: 2.871 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.036 (BCF = 108.7) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 3.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.322E+014 hours (1.384E+013 days) Half-Life from Model Lake : 3.624E+015 hours (1.51E+014 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 2.26e-007 2.07 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight