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5-[N-(2-Methyl-2-propanyl)glycyl]-1,3-phenylene bis(3-methylbutanoate)
CC(C)CC(=O)Oc1cc(cc(c1)OC(=O)CC(C)C)C(=O)CNC(C)(C)C
InChI=1S/C22H33NO5/c1-14(2)8-20(25)27-17-10-16(19(24)13-23-22(5,6)7)11-18(12-17)28-21(26)9-15(3)4/h10-12,14-15,23H,8-9,13H2,1-7H3
AGAFCHCRTOREFD-UHFFFAOYSA-N
CSID:167135, http://www.chemspider.com/Chemical-Structure.167135.html (accessed 19:53, Apr 23, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.50 (Adapted Stein & Brown method) Melting Pt (deg C): 140.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-007 (Modified Grain method) Subcooled liquid VP: 1.87E-006 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): 0.7568 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.713E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -8.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8862 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4042 (weeks-months) Biowin4 (Primary Survey Model) : 3.6084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5279 Biowin6 (MITI Non-Linear Model): 0.2057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4661 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 13.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 21.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0445 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2204 Log Koc: 3.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.090E+000 L/mol-sec Kb Half-Life at pH 8: 3.838 days Kb Half-Life at pH 7: 38.381 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.668 (BCF = 466.1) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 8.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413E+007 hours (5.887E+005 days) Half-Life from Model Lake : 1.541E+008 hours (6.422E+006 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.000615 3.33 1000 Water 5.63 900 1000 Soil 60.4 1.8e+003 1000 Sediment 34 8.1e+003 0 Persistence Time: 2.71e+003 hr
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