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- 1 of 1 defined stereocentres
3-Oxo-N-[(3S)-2-oxotetrahydro-3-furanyl]octanamide
CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
FXCMGCFNLNFLSH-JTQLQIEISA-N
CSID:112971, http://www.chemspider.com/Chemical-Structure.112971.html (accessed 23:03, Jan 14, 2025)
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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.50 (Adapted Stein & Brown method) Melting Pt (deg C): 166.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-008 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 1.06e+004 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.306E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -10.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1323 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0278 (weeks ) Biowin4 (Primary Survey Model) : 4.1809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8818 Biowin6 (MITI Non-Linear Model): 0.9034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4198 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): 0.000168 Pa (1.26E-006 mm Hg) Log Koa (Koawin est ): 10.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0179 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.392 Mackay model : 0.588 Octanol/air (Koa) model: 0.492 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.1183 E-12 cm3/molecule-sec Half-Life = 0.590 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.47 Log Koc: 1.454 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: 0.46 (estimated) Volatilization from Water: Henry LC: 1.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.36E+008 hours (2.65E+007 days) Half-Life from Model Lake : 6.938E+009 hours (2.891E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.03e-005 14.2 1000 Water 37.5 360 1000 Soil 62.4 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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