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- 1 of 1 defined stereocentres
N-[(3S)-2-Oxotetrahydro-3-furanyl]hexadecanamide
O=C1OCC[C@@H]1NC(=O)CCCCCCCCCCCCCCC
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18-16-17-24-20(18)23/h18H,2-17H2,1H3,(H,21,22)/t18-/m0/s1
QJIXVOQAEZMUIH-SFHVURJKSA-N
CSID:9784542, http://www.chemspider.com/Chemical-Structure.9784542.html (accessed 15:03, Jun 28, 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): 503.66 (Adapted Stein & Brown method) Melting Pt (deg C): 207.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-010 (Modified Grain method) Subcooled liquid VP: 2.22E-008 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): 0.1535 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.509E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -5.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0787 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8332 (weeks ) Biowin4 (Primary Survey Model) : 4.0613 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9166 Biowin6 (MITI Non-Linear Model): 0.9192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2060 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): 2.96E-006 Pa (2.22E-008 mm Hg) Log Koa (Koawin est ): 11.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 0.0491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7234 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.164E+004 Log Koc: 4.620 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 = 2.510 (BCF = 323.5) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 3.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.989E+004 hours (1245 days) Half-Life from Model Lake : 3.262E+005 hours (1.359E+004 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 0.329 8.09 1000 Water 11.8 360 1000 Soil 52.7 720 1000 Sediment 35.2 3.24e+003 0 Persistence Time: 801 hr
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