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2,2-Dimethyl-4-[1-(2-naphthylmethyl)-1,2,3,6-tetrahydro-4-pyridinyl]-7-pentyl-5-chromanol
CCCCCc1cc(c2c(c1)OC(CC2C3=CCN(CC3)Cc4ccc5ccccc5c4)(C)C)O
InChI=1S/C32H39NO2/c1-4-5-6-9-23-19-29(34)31-28(21-32(2,3)35-30(31)20-23)26-14-16-33(17-15-26)22-24-12-13-25-10-7-8-11-27(25)18-24/h7-8,10-14,18-20,28,34H,4-6,9,15-17,21-22H2,1-3H3
RIYNPVPJWVVONN-UHFFFAOYSA-N
CSID:166263, http://www.chemspider.com/Chemical-Structure.166263.html (accessed 13:44, Apr 26, 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) = 9.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.94 (Adapted Stein & Brown method) Melting Pt (deg C): 256.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-014 (Modified Grain method) Subcooled liquid VP: 9.18E-012 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): 0.0002678 log Kow used: 9.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013531 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 : 7.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.392E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.61 (KowWin est) Log Kaw used: -10.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6002 Biowin2 (Non-Linear Model) : 0.1897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8412 (months ) Biowin4 (Primary Survey Model) : 2.9775 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2555 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4157 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): 1.22E-009 Pa (9.18E-012 mm Hg) Log Koa (Koawin est ): 20.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+003 Octanol/air (Koa) model: 3.4E+007 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 = 448.5681 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.168 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 3.996E+008 Log Koc: 8.602 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 = 1.231 (BCF = 17.04) log Kow used: 9.61 (estimated) Volatilization from Water: Henry LC: 7.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.765E+009 hours (7.353E+007 days) Half-Life from Model Lake : 1.925E+010 hours (8.022E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00301 0.302 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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