Try beta.chemspider
- 2 of 2 defined stereocentres
N-{2-[(2S,4S)-2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl]ethyl}-4-methylbenzenesulfonamide
O=S(=O)(c1ccc(cc1)C)NCC[C@@]2(C(C)C)C[C@@](OCC2)(CC)C
InChI=1S/C20H33NO3S/c1-6-19(5)15-20(16(2)3,12-14-24-19)11-13-21-25(22,23)18-9-7-17(4)8-10-18/h7-10,16,21H,6,11-15H2,1-5H3/t19-,20-/m0/s1
DXAOAYWMNMKZIG-PMACEKPBSA-N
CSID:6019475, http://www.chemspider.com/Chemical-Structure.6019475.html (accessed 04:46, May 8, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.14 (Adapted Stein & Brown method) Melting Pt (deg C): 188.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-009 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 0.07814 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.855E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -6.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0880 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8792 (months ) Biowin4 (Primary Survey Model) : 2.9323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0119 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6093 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): 6.51E-005 Pa (4.88E-007 mm Hg) Log Koa (Koawin est ): 11.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0461 Octanol/air (Koa) model: 0.163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.625 Mackay model : 0.787 Octanol/air (Koa) model: 0.929 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0039 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.279E+004 Log Koc: 4.516 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 = 3.621 (BCF = 4181) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 1.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.483E+004 hours (3118 days) Half-Life from Model Lake : 8.165E+005 hours (3.402E+004 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.0517 7.33 1000 Water 4.2 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 3.67e+003 hr
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