N-Acetyl-N-(2-sulfanylethyl)-3-decynamide
CCCCCCC#CCC(=O)N(CCS)C(=O)C
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)15(11-12-18)13(2)16/h18H,3-7,10-12H2,1-2H3
CURZPLQTHZPEBP-UHFFFAOYSA-N
CSID:133923, http://www.chemspider.com/Chemical-Structure.133923.html (accessed 03:15, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.94 (Adapted Stein & Brown method) Melting Pt (deg C): 178.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-008 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 102.5 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.715E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -6.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7277 Biowin2 (Non-Linear Model) : 0.7363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9022 (weeks ) Biowin4 (Primary Survey Model) : 3.7281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3068 Biowin6 (MITI Non-Linear Model): 0.1447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5671 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): 0.000257 Pa (1.93E-006 mm Hg) Log Koa (Koawin est ): 9.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 0.000733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.296 Mackay model : 0.483 Octanol/air (Koa) model: 0.0554 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.6775 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.342 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2919 Log Koc: 3.465 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 = 1.332 (BCF = 21.5) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 3.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.684E+005 hours (1.118E+004 days) Half-Life from Model Lake : 2.928E+006 hours (1.22E+005 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.0718 2.68 1000 Water 20.2 360 1000 Soil 79.5 720 1000 Sediment 0.178 3.24e+003 0 Persistence Time: 645 hr
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