- 3 of 3 defined stereocentres
1-[(S)-[(2S,6R)-2-Methyl-6-nonyl-1-piperidinyl](phenyl)methyl]-2-naphthol
Oc2ccc1c(cccc1)c2[C@H](c3ccccc3)N4[C@@H](CCC[C@@H]4C)CCCCCCCCC
InChI=1S/C32H43NO/c1-3-4-5-6-7-8-12-20-28-21-15-16-25(2)33(28)32(27-18-10-9-11-19-27)31-29-22-14-13-17-26(29)23-24-30(31)34/h9-11,13-14,17-19,22-25,28,32,34H,3-8,12,15-16,20-21H2,1-2H3/t25-,28+,32-/m0/s1
NEPJCHSGKYZPBO-WLIAIIHGSA-N
CSID:9628749, http://www.chemspider.com/Chemical-Structure.9628749.html (accessed 03:06, Apr 19, 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) = 10.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.41 (Adapted Stein & Brown method) Melting Pt (deg C): 245.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 3.96E-011 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): 0.0001001 log Kow used: 10.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1772e-005 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 : 4.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.687E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.20 (KowWin est) Log Kaw used: -8.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6767 Biowin2 (Non-Linear Model) : 0.2383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3096 (weeks-months) Biowin4 (Primary Survey Model) : 3.2130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1093 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5066 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 18.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 2.24E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.1033 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.592 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.355E+009 Log Koc: 9.132 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 = 0.500 (BCF = 3.162) log Kow used: 10.20 (estimated) Volatilization from Water: Henry LC: 4.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.954E+007 hours (1.231E+006 days) Half-Life from Model Lake : 3.223E+008 hours (1.343E+007 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0134 0.92 1000 Water 1.89 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.14e+003 hr
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