Try beta.chemspider
2-{[4-(Butoxycarbonyl)phenyl]amino}-2-oxoethyl 2,6-dimethoxybenzoate
CCCCOC(=O)c1ccc(cc1)NC(=O)COC(=O)c2c(cccc2OC)OC
InChI=1S/C22H25NO7/c1-4-5-13-29-21(25)15-9-11-16(12-10-15)23-19(24)14-30-22(26)20-17(27-2)7-6-8-18(20)28-3/h6-12H,4-5,13-14H2,1-3H3,(H,23,24)
GWBAEPMAUXBHEB-UHFFFAOYSA-N
CSID:3970844, http://www.chemspider.com/Chemical-Structure.3970844.html (accessed 17:54, May 17, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.60 (Adapted Stein & Brown method) Melting Pt (deg C): 232.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.3805 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.896E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -13.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4805 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6894 (weeks-months) Biowin4 (Primary Survey Model) : 4.3350 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9372 Biowin6 (MITI Non-Linear Model): 0.8282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1526 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): 3.01E-007 Pa (2.26E-009 mm Hg) Log Koa (Koawin est ): 17.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96 Octanol/air (Koa) model: 1.59E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.0266 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 688.4 Log Koc: 2.838 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.249E-001 L/mol-sec Kb Half-Life at pH 8: 64.252 days Kb Half-Life at pH 7: 1.759 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.735 (BCF = 543.2) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+012 hours (4.562E+010 days) Half-Life from Model Lake : 1.194E+013 hours (4.976E+011 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 4.55e-006 2.92 1000 Water 10.1 900 1000 Soil 83 1.8e+003 1000 Sediment 6.92 8.1e+003 0 Persistence Time: 1.98e+003 hr
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