N-[4-(Dodecanoylamino)phenyl]-2-thiophenecarboxamide
CCCCCCCCCCCC(=O)Nc1ccc(cc1)NC(=O)c2cccs2
InChI=1S/C23H32N2O2S/c1-2-3-4-5-6-7-8-9-10-13-22(26)24-19-14-16-20(17-15-19)25-23(27)21-12-11-18-28-21/h11-12,14-18H,2-10,13H2,1H3,(H,24,26)(H,25,27)
KIZSJMVAEJMGMB-UHFFFAOYSA-N
CSID:2973310, http://www.chemspider.com/Chemical-Structure.2973310.html (accessed 13:40, Mar 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.69 (Adapted Stein & Brown method) Melting Pt (deg C): 268.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-014 (Modified Grain method) Subcooled liquid VP: 2.25E-011 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): 0.007928 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00042846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.165E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -9.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0856 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5039 (weeks-months) Biowin4 (Primary Survey Model) : 3.9497 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3258 Biowin6 (MITI Non-Linear Model): 0.1080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1051 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): 3E-009 Pa (2.25E-011 mm Hg) Log Koa (Koawin est ): 15.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+003 Octanol/air (Koa) model: 1.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7322 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.045 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.295E+005 Log Koc: 5.112 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 = 2.834 (BCF = 682.5) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 2.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.716E+007 hours (2.382E+006 days) Half-Life from Model Lake : 6.236E+008 hours (2.598E+007 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.0846 8.09 1000 Water 2.46 900 1000 Soil 34.2 1.8e+003 1000 Sediment 63.3 8.1e+003 0 Persistence Time: 3.1e+003 hr
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