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N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-methylbutanamide
CCN(CC)c1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)CC(C)C
InChI=1S/C20H32N2O3S/c1-5-21(6-2)18-9-7-17(8-10-18)14-22(20(23)13-16(3)4)19-11-12-26(24,25)15-19/h7-10,16,19H,5-6,11-15H2,1-4H3
VIBDKVJASUNZOO-UHFFFAOYSA-N
CSID:11981550, http://www.chemspider.com/Chemical-Structure.11981550.html (accessed 15:53, Apr 23, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.19 (Adapted Stein & Brown method) Melting Pt (deg C): 209.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-010 (Modified Grain method) Subcooled liquid VP: 3.85E-008 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): 22.44 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 240.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.350E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -12.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5713 Biowin2 (Non-Linear Model) : 0.1271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0492 (months ) Biowin4 (Primary Survey Model) : 3.2161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2302 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9225 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): 5.13E-006 Pa (3.85E-008 mm Hg) Log Koa (Koawin est ): 14.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.584 Octanol/air (Koa) model: 139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.9243 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.145E+004 Log Koc: 4.059 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 = 1.333 (BCF = 21.54) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.075E+010 hours (2.531E+009 days) Half-Life from Model Lake : 6.628E+011 hours (2.761E+010 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 3.41e-006 1.05 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
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