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2-Oxo-2-(3-pentanylamino)ethyl 2-(hexanoylamino)-4,5-dimethoxybenzoate
CCCCCC(=O)Nc1cc(c(cc1C(=O)OCC(=O)NC(CC)CC)OC)OC
InChI=1S/C22H34N2O6/c1-6-9-10-11-20(25)24-17-13-19(29-5)18(28-4)12-16(17)22(27)30-14-21(26)23-15(7-2)8-3/h12-13,15H,6-11,14H2,1-5H3,(H,23,26)(H,24,25)
INIGXIZIHJEFGH-UHFFFAOYSA-N
CSID:4149948, http://www.chemspider.com/Chemical-Structure.4149948.html (accessed 04:25, Jul 6, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.90 (Adapted Stein & Brown method) Melting Pt (deg C): 263.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-013 (Modified Grain method) Subcooled liquid VP: 4.58E-011 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): 0.5779 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.087E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -12.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5131 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4793 (weeks-months) Biowin4 (Primary Survey Model) : 4.3013 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7563 Biowin6 (MITI Non-Linear Model): 0.6071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6622 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): 6.11E-009 Pa (4.58E-011 mm Hg) Log Koa (Koawin est ): 16.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 491 Octanol/air (Koa) model: 1.9E+004 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 = 69.3083 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.852 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 : 1435 Log Koc: 3.157 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.531 (BCF = 340) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 5.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.397E+011 hours (9.989E+009 days) Half-Life from Model Lake : 2.615E+012 hours (1.09E+011 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.00125 3.7 1000 Water 10.7 900 1000 Soil 85.3 1.8e+003 1000 Sediment 4.02 8.1e+003 0 Persistence Time: 1.91e+003 hr
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