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- Double-bond stereo
S-(2-Acetamidoethyl) (3E)-3-decenethioate
CCCCCC/C=C/CC(=O)SCCNC(=O)C
InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h8-9H,3-7,10-12H2,1-2H3,(H,15,16)/b9-8+
CVOBRLAYVGOYCM-CMDGGOBGSA-N
CSID:4952639, http://www.chemspider.com/Chemical-Structure.4952639.html (accessed 13:35, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.53 (Adapted Stein & Brown method) Melting Pt (deg C): 158.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-007 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 59.88 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 314.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.620E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -8.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9369 Biowin2 (Non-Linear Model) : 0.9756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8435 (weeks ) Biowin4 (Primary Survey Model) : 3.9306 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4398 Biowin6 (MITI Non-Linear Model): 0.2907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1478 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): 0.000349 Pa (2.62E-006 mm Hg) Log Koa (Koawin est ): 10.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00859 Octanol/air (Koa) model: 0.0204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.237 Mackay model : 0.407 Octanol/air (Koa) model: 0.62 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.8269 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.4269 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.608 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.468 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.322 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1244 Log Koc: 3.095 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 = 1.533 (BCF = 34.11) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 2.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.122E+006 hours (1.718E+005 days) Half-Life from Model Lake : 4.497E+007 hours (1.874E+006 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.00548 1.28 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.243 3.24e+003 0 Persistence Time: 750 hr
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