Try beta.chemspider
6-[(2-Butyryl-3-oxo-1-cyclohexen-1-yl)amino]hexanoic acid
CCCC(=O)C1=C(CCCC1=O)NCCCCCC(=O)O
InChI=1S/C16H25NO4/c1-2-7-13(18)16-12(8-6-9-14(16)19)17-11-5-3-4-10-15(20)21/h17H,2-11H2,1H3,(H,20,21)
HPUKXMGDLSKCQP-UHFFFAOYSA-N
CSID:2993654, http://www.chemspider.com/Chemical-Structure.2993654.html (accessed 15:16, 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) = -1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.64 (Adapted Stein & Brown method) Melting Pt (deg C): 309.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-012 (Modified Grain method) Subcooled liquid VP: 8.22E-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): 1145 log Kow used: -1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2848.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.775E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.19 (KowWin est) Log Kaw used: -14.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8471 Biowin2 (Non-Linear Model) : 0.4161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8905 (weeks ) Biowin4 (Primary Survey Model) : 3.8060 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6888 Biowin6 (MITI Non-Linear Model): 0.5624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1587 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.1E-006 Pa (8.22E-009 mm Hg) Log Koa (Koawin est ): 12.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74 Octanol/air (Koa) model: 1.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.9271 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.94 Log Koc: 1.476 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.19 (estimated) Volatilization from Water: Henry LC: 1.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.16E+012 hours (2.15E+011 days) Half-Life from Model Lake : 5.629E+013 hours (2.346E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.21e-006 1.66 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight