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N-(3-Ethynylphenyl)dodecanamide
CCCCCCCCCCCC(=O)Nc1cccc(c1)C#C
InChI=1S/C20H29NO/c1-3-5-6-7-8-9-10-11-12-16-20(22)21-19-15-13-14-18(4-2)17-19/h2,13-15,17H,3,5-12,16H2,1H3,(H,21,22)
DILWWPXINHFUTC-UHFFFAOYSA-N
CSID:3188543, http://www.chemspider.com/Chemical-Structure.3188543.html (accessed 11:51, May 12, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.25 (Adapted Stein & Brown method) Melting Pt (deg C): 187.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 5.13E-007 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): 0.05386 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.535E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -6.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9236 Biowin2 (Non-Linear Model) : 0.9641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7815 (weeks ) Biowin4 (Primary Survey Model) : 3.8902 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4753 Biowin6 (MITI Non-Linear Model): 0.3921 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2509 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): 6.84E-005 Pa (5.13E-007 mm Hg) Log Koa (Koawin est ): 12.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0439 Octanol/air (Koa) model: 0.498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.613 Mackay model : 0.778 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.6561 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.328 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.691E+004 Log Koc: 4.755 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 = 2.634 (BCF = 430.2) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 2.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.405E+004 hours (1836 days) Half-Life from Model Lake : 4.807E+005 hours (2.003E+004 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.191 8.56 1000 Water 5.46 360 1000 Soil 38.8 720 1000 Sediment 55.6 3.24e+003 0 Persistence Time: 1.2e+003 hr
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