Try beta.chemspider
- 1 of 1 defined stereocentres
4-Methyl-1-(2-{(2R)-1-[(3-methylphenyl)sulfonyl]-2-pyrrolidinyl}ethyl)piperidine
CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)C
InChI=1S/C19H30N2O2S/c1-16-8-12-20(13-9-16)14-10-18-6-4-11-21(18)24(22,23)19-7-3-5-17(2)15-19/h3,5,7,15-16,18H,4,6,8-14H2,1-2H3/t18-/m1/s1
YVWGGGGMRDLOGA-GOSISDBHSA-N
CSID:8038946, http://www.chemspider.com/Chemical-Structure.8038946.html (accessed 14:43, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.94 (Adapted Stein & Brown method) Melting Pt (deg C): 192.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-009 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 11.89 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.401E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -7.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4301 Biowin2 (Non-Linear Model) : 0.0262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0949 (months ) Biowin4 (Primary Survey Model) : 2.9855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0789 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7810 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): 4.67E-005 Pa (3.5E-007 mm Hg) Log Koa (Koawin est ): 11.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0643 Octanol/air (Koa) model: 0.0658 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.699 Mackay model : 0.837 Octanol/air (Koa) model: 0.84 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7336 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.578E+005 Log Koc: 5.198 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 = 2.656 (BCF = 452.4) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.245E+005 hours (2.185E+004 days) Half-Life from Model Lake : 5.722E+006 hours (2.384E+005 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.0214 1.93 1000 Water 9.83 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 6.99 1.3e+004 0 Persistence Time: 2.33e+003 hr
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