Try beta.chemspider
- 3 of 3 defined stereocentres
3-{(3S,4S)-1-[(3R)-3-Cyclohexyl-3-hydroxypropyl]-3,4-dimethyl-4-piperidinyl}phenol
C[C@@H]1CN(CC[C@]1(C)C2=CC(=CC=C2)O)CC[C@H](C3CCCCC3)O
InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m1/s1
LVVHEFJXPXAUDD-YHYVQYDKSA-N
CSID:8625699, http://www.chemspider.com/Chemical-Structure.8625699.html (accessed 21:47, Apr 23, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.11 (Adapted Stein & Brown method) Melting Pt (deg C): 191.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-011 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 3.977 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 277.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-014 atm-m3/mole Group Method: 4.35E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.477E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -11.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4684 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1850 (months ) Biowin4 (Primary Survey Model) : 3.0769 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1569 Biowin6 (MITI Non-Linear Model): 0.0297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8955 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): 6.11E-007 Pa (4.58E-009 mm Hg) Log Koa (Koawin est ): 17.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91 Octanol/air (Koa) model: 2.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.8000 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+005 Log Koc: 5.105 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 = 2.985 (BCF = 965.1) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 4.35E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.502E+011 hours (1.042E+010 days) Half-Life from Model Lake : 2.729E+012 hours (1.137E+011 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 3.24e-006 1.29 1000 Water 3.54 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 38.6 1.3e+004 0 Persistence Time: 4.54e+003 hr
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