- 1 of 1 defined stereocentres
(3S)-5-(4,5-Dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C
InChI=1S/C26H29NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1
MIMNIDIHOQDTFD-HNNXBMFYSA-N
CSID:8177747, http://www.chemspider.com/Chemical-Structure.8177747.html (accessed 10:25, Apr 18, 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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.45 (Adapted Stein & Brown method) Melting Pt (deg C): 232.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 2.28E-009 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): 8.237e-005 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6764e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.913E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -8.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1848 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8899 (months ) Biowin4 (Primary Survey Model) : 3.4139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2867 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1395 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 17.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 9.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 407.3240 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.907 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.877E+007 Log Koc: 7.273 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 = 2.450 (BCF = 282.1) log Kow used: 8.72 (estimated) Volatilization from Water: Henry LC: 3.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.527E+007 hours (1.47E+006 days) Half-Life from Model Lake : 3.848E+008 hours (1.603E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00545 0.63 1000 Water 1.36 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.86e+003 hr
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