ChemSpider 2D Image | (6,7-Dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanol | C20H21NO5

(6,7-Dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanol

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID242135

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6,7-Dimethoxy-1-isochinolinyl)(3,4-dimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(6,7-Diméthoxy-1-isoquinoléinyl)(3,4-diméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
(6,7-Dimethoxy-1-isoquinolinyl)(3,4-dimethoxyphenyl)methanol [ACD/IUPAC Name]
(6,7-Dimethoxy-isoquinolin-1-yl)-(3,4-dimethoxy-phenyl)-methanol
1-Isoquinolinemethanol, α-(3,4-dimethoxyphenyl)-6,7-dimethoxy- [ACD/Index Name]
482-76-8 [RN]
α-(3,4-Dimethoxyphenyl)-6,7-dimethoxyisoquinoline-1-methanol
(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanol
(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanol
(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3690/0156573 [DBID]
BAS 13090613 [DBID]
NSC121864 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 534.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 277.1±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 18.60
    ACD/KOC (pH 5.5): 253.24
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.05
    ACD/KOC (pH 7.4): 368.12
    Polar Surface Area: 70 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 290.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  485.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.08E-012  (Modified Grain method)
        Subcooled liquid VP: 5.02E-010 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):  83.92
           log Kow used: 2.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  103.67 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.75E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.388E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.15  (KowWin est)
      Log Kaw used:  -14.949  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.099
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2647
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7729  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6463
       Biowin6 (MITI Non-Linear Model):   0.4358
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7277
     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):  6.69E-008 Pa (5.02E-010 mm Hg)
      Log Koa (Koawin est  ): 17.099
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  44.8 
           Octanol/air (Koa) model:  3.08E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 191.3911 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.671 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  3.379E+004
          Log Koc:  4.529 
    
     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 = 0.305 (BCF = 2.019)
           log Kow used: 2.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.014E+013  hours   (1.672E+012 days)
        Half-Life from Model Lake : 4.378E+014  hours   (1.824E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.41  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.31  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       6.02e-007       1.34         1000       
       Water     20.5            900          1000       
       Soil      79.4            1.8e+003     1000       
       Sediment  0.0957          8.1e+003     0          
         Persistence Time: 1.5e+003 hr
    
    
    
    
                        

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