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1-[(3,4-Dimethoxyphenyl)sulfonyl]-N-(2-methyl-2-propanyl)-4-piperidinecarboxamide
CC(C)(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc(c(c2)OC)OC
InChI=1S/C18H28N2O5S/c1-18(2,3)19-17(21)13-8-10-20(11-9-13)26(22,23)14-6-7-15(24-4)16(12-14)25-5/h6-7,12-13H,8-11H2,1-5H3,(H,19,21)
JNADLKZSHJTQFP-UHFFFAOYSA-N
CSID:2407574, http://www.chemspider.com/Chemical-Structure.2407574.html (accessed 09:01, Aug 1, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.41 (Adapted Stein & Brown method) Melting Pt (deg C): 229.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-011 (Modified Grain method) Subcooled liquid VP: 3.45E-009 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): 107.9 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -12.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8545 Biowin2 (Non-Linear Model) : 0.9532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9669 (months ) Biowin4 (Primary Survey Model) : 3.4992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2710 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8347 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): 4.6E-007 Pa (3.45E-009 mm Hg) Log Koa (Koawin est ): 14.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52 Octanol/air (Koa) model: 67.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1680 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.906 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4747 Log Koc: 3.676 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 = 0.696 (BCF = 4.969) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 5.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.004E+011 hours (8.348E+009 days) Half-Life from Model Lake : 2.186E+012 hours (9.107E+010 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 1.78e-005 5.81 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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