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1-(Benzylsulfonyl)-N-(2,4-dimethyl-3-pentanyl)-4-piperidinecarboxamide
CC(C)C(C(C)C)NC(=O)C1CCN(CC1)S(=O)(=O)Cc2ccccc2
InChI=1S/C20H32N2O3S/c1-15(2)19(16(3)4)21-20(23)18-10-12-22(13-11-18)26(24,25)14-17-8-6-5-7-9-17/h5-9,15-16,18-19H,10-14H2,1-4H3,(H,21,23)
LHIJJQDOPLMXMK-UHFFFAOYSA-N
CSID:20318953, http://www.chemspider.com/Chemical-Structure.20318953.html (accessed 18:26, Apr 25, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.13 (Adapted Stein & Brown method) Melting Pt (deg C): 224.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-011 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 2.313 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.000E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -10.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9046 Biowin2 (Non-Linear Model) : 0.8904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3260 (weeks-months) Biowin4 (Primary Survey Model) : 3.5090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3670 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2545 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): 8.41E-007 Pa (6.31E-009 mm Hg) Log Koa (Koawin est ): 13.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57 Octanol/air (Koa) model: 24.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6355 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.067E+005 Log Koc: 5.028 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 = 2.223 (BCF = 167.1) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.369E+008 hours (3.07E+007 days) Half-Life from Model Lake : 8.039E+009 hours (3.349E+008 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00232 3.79 1000 Water 11.3 900 1000 Soil 87 1.8e+003 1000 Sediment 1.66 8.1e+003 0 Persistence Time: 1.85e+003 hr
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