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- 1 of 1 defined stereocentres
(2S)-2-Ethyl-N-(2-methyl-2-propanyl)hexanamide
O=C(NC(C)(C)C)[C@H](CCCC)CC
InChI=1S/C12H25NO/c1-6-8-9-10(7-2)11(14)13-12(3,4)5/h10H,6-9H2,1-5H3,(H,13,14)/t10-/m0/s1
YOPDNQVDEHNDLN-JTQLQIEISA-N
CSID:5645350, http://www.chemspider.com/Chemical-Structure.5645350.html (accessed 10:01, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.96 (Adapted Stein & Brown method) Melting Pt (deg C): 91.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000179 (Modified Grain method) Subcooled liquid VP: 0.000789 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): 41.88 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 381.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -4.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7873 Biowin2 (Non-Linear Model) : 0.9521 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7907 (weeks ) Biowin4 (Primary Survey Model) : 3.8812 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4624 Biowin6 (MITI Non-Linear Model): 0.4430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8435 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): 0.105 Pa (0.000789 mm Hg) Log Koa (Koawin est ): 8.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E-005 Octanol/air (Koa) model: 6.61E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00103 Mackay model : 0.00228 Octanol/air (Koa) model: 0.00526 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.2225 E-12 cm3/molecule-sec Half-Life = 0.556 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.677 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1238 Log Koc: 3.093 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 = 2.025 (BCF = 106) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.15E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2626 hours (109.4 days) Half-Life from Model Lake : 2.876E+004 hours (1198 days) Removal In Wastewater Treatment: Total removal: 13.99 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.931 13.4 1000 Water 23 360 1000 Soil 75 720 1000 Sediment 1.11 3.24e+003 0 Persistence Time: 507 hr
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