- 2 of 2 defined stereocentres
(1R,3R)-5-(5-Hydroxy-4-methoxy-2-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydro-8-isoquinolinol
Cc1cc(c2c(c1c3ccc(c4c3C[C@H](N[C@@H]4C)C)O)cccc2O)OC
InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1
NALOMJPIDNQZKW-ZIAGYGMSSA-N
CSID:391873, http://www.chemspider.com/Chemical-Structure.391873.html (accessed 01:30, Mar 29, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.56 (Adapted Stein & Brown method) Melting Pt (deg C): 235.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-013 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 7.341 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7795 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 : 6.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.492E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -15.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2012 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3254 (weeks-months) Biowin4 (Primary Survey Model) : 3.3861 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0268 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1205 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): 2.83E-009 Pa (2.12E-011 mm Hg) Log Koa (Koawin est ): 20.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+003 Octanol/air (Koa) model: 1.52E+008 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 = 377.1561 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.419 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 : 3.986E+006 Log Koc: 6.601 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 = 3.297 (BCF = 1980) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 6.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83E+014 hours (7.624E+012 days) Half-Life from Model Lake : 1.996E+015 hours (8.317E+013 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 2.25e-006 0.681 1000 Water 7.15 900 1000 Soil 68.3 1.8e+003 1000 Sediment 24.5 8.1e+003 0 Persistence Time: 2.41e+003 hr
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