- 2 of 2 defined stereocentres
(1R,3R)-5-(4-Hydroxy-5-methoxy-7-methyl-1-naphthyl)-6-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydro-8-isoquinolinol
C[C@@H]1CC2=C([C@H](N1C)C)C(=CC(=C2C3=C4C=C(C=C(C4=C(C=C3)O)OC)C)OC)O
InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-19(27)25(17)21(10-13)29-5)24-18-11-14(2)26(4)15(3)23(18)20(28)12-22(24)30-6/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1
ANPZWXGVVSLGLN-HUUCEWRRSA-N
CSID:8651909, http://www.chemspider.com/Chemical-Structure.8651909.html (accessed 02:10, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.72 (Adapted Stein & Brown method) Melting Pt (deg C): 242.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-015 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 1.003 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.774E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -14.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4620 Biowin2 (Non-Linear Model) : 0.0272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1185 (months ) Biowin4 (Primary Survey Model) : 3.1398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0358 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3705 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): 2.69E-010 Pa (2.02E-012 mm Hg) Log Koa (Koawin est ): 19.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 8.26E+006 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 = 620.2870 E-12 cm3/molecule-sec Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.415 Min Ozone Reaction: OVERALL Ozone Rate Constant = 44.722500 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 36.900 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 : 1.731E+004 Log Koc: 4.238 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 = 2.923 (BCF = 837.5) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.169E+013 hours (1.32E+012 days) Half-Life from Model Lake : 3.457E+014 hours (1.44E+013 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.000111 0.247 1000 Water 7.21 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 11.5 1.3e+004 0 Persistence Time: 3.19e+003 hr
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