- 2 of 2 defined stereocentres
(1S,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydro-6-isoquinolinol
C[C@@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C
InChI=1S/C24H27NO4/c1-12-8-16-15(6-7-20(28-4)24(16)18(26)9-12)23-17-10-13(2)25-14(3)22(17)21(29-5)11-19(23)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14+/m1/s1
AFHOBLZGERHVHS-KGLIPLIRSA-N
CSID:8176245, http://www.chemspider.com/Chemical-Structure.8176245.html (accessed 10:51, Mar 28, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.21 (Adapted Stein & Brown method) Melting Pt (deg C): 246.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-014 (Modified Grain method) Subcooled liquid VP: 4.16E-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): 4.098 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4348 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 : 3.61E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.085E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -16.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3188 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2009 (months ) Biowin4 (Primary Survey Model) : 3.4199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1249 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3144 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): 5.55E-010 Pa (4.16E-012 mm Hg) Log Koa (Koawin est ): 22.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.41E+003 Octanol/air (Koa) model: 3.1E+009 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 = 506.7922 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.196 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 : 2.837E+006 Log Koc: 6.453 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 = 3.359 (BCF = 2285) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 3.61E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.217E+015 hours (1.34E+014 days) Half-Life from Model Lake : 3.51E+016 hours (1.462E+015 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 4.48e-007 0.507 1000 Water 5.03 1.44e+003 1000 Soil 67.7 2.88e+003 1000 Sediment 27.3 1.3e+004 0 Persistence Time: 3.88e+003 hr
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