- 2 of 2 defined stereocentres
4-[(1S,3S)-6,8-Dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydro-5-isoquinolinyl]-8-methoxy-6-methyl-1-naphthol
C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)O)OC)C
InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-19(27)25(17)20(10-13)28-4)24-18-11-14(2)26-15(3)23(18)21(29-5)12-22(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1
NEXWIAAPMUHYEP-GJZGRUSLSA-N
CSID:8539492, http://www.chemspider.com/Chemical-Structure.8539492.html (accessed 07:25, Sep 25, 2023)
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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.03 (Adapted Stein & Brown method) Melting Pt (deg C): 241.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-013 (Modified Grain method) Subcooled liquid VP: 7.25E-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): 1.113 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20533 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 : 2.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.604E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -14.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3282 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0554 (months ) Biowin4 (Primary Survey Model) : 3.4371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2146 Biowin6 (MITI Non-Linear Model): 0.0171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3321 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): 9.67E-009 Pa (7.25E-011 mm Hg) Log Koa (Koawin est ): 19.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 310 Octanol/air (Koa) model: 1.98E+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 = 507.4818 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.175 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 : 5.483E+006 Log Koc: 6.739 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 = 3.791 (BCF = 6181) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 2.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.765E+012 hours (2.402E+011 days) Half-Life from Model Lake : 6.29E+013 hours (2.621E+012 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 1.12e-005 0.506 1000 Water 2.86 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.92e+003 hr
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