Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
Cc1ccc(cc1)S(=O)(=O)N2CCCC[C@H]2C
InChI=1S/C13H19NO2S/c1-11-6-8-13(9-7-11)17(15,16)14-10-4-3-5-12(14)2/h6-9,12H,3-5,10H2,1-2H3/t12-/m1/s1
KBTVSWYPEPWISA-GFCCVEGCSA-N
CSID:591865, http://www.chemspider.com/Chemical-Structure.591865.html (accessed 22:34, Jun 15, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.65 (Adapted Stein & Brown method) Melting Pt (deg C): 134.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-006 (Modified Grain method) Subcooled liquid VP: 4.74E-005 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): 29.82 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.259E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -3.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6816 Biowin2 (Non-Linear Model) : 0.4970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5644 (weeks-months) Biowin4 (Primary Survey Model) : 3.4137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1245 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4376 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): 0.00632 Pa (4.74E-005 mm Hg) Log Koa (Koawin est ): 7.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000475 Octanol/air (Koa) model: 4.57E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0169 Mackay model : 0.0366 Octanol/air (Koa) model: 0.000366 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5064 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.333 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5454 Log Koc: 3.737 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 = 1.897 (BCF = 78.95) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 3.08E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 304.2 hours (12.67 days) Half-Life from Model Lake : 3452 hours (143.8 days) Removal In Wastewater Treatment: Total removal: 10.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.22 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.281 6.67 1000 Water 18.1 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.968 8.1e+003 0 Persistence Time: 1.05e+003 hr
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