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Propyl 4-{[(3,4-diethoxyphenyl)acetyl]amino}benzoate
CCCOC(=O)c1ccc(cc1)NC(=O)Cc2ccc(c(c2)OCC)OCC
InChI=1S/C22H27NO5/c1-4-13-28-22(25)17-8-10-18(11-9-17)23-21(24)15-16-7-12-19(26-5-2)20(14-16)27-6-3/h7-12,14H,4-6,13,15H2,1-3H3,(H,23,24)
BCVBHSRRLZYKFP-UHFFFAOYSA-N
CSID:1284473, http://www.chemspider.com/Chemical-Structure.1284473.html (accessed 20:25, Apr 26, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.19 (Adapted Stein & Brown method) Melting Pt (deg C): 228.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-011 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 0.4045 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.247E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -11.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2669 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2423 (months ) Biowin4 (Primary Survey Model) : 3.8117 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6269 Biowin6 (MITI Non-Linear Model): 0.4670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1285 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): 5.24E-007 Pa (3.93E-009 mm Hg) Log Koa (Koawin est ): 16.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73 Octanol/air (Koa) model: 7.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.4364 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4504 Log Koc: 3.654 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.878 (BCF = 756) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 3.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.294E+010 hours (1.372E+009 days) Half-Life from Model Lake : 3.593E+011 hours (1.497E+010 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 5.11e-005 3.86 1000 Water 7.31 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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