ChemSpider 2D Image | (6,7-Dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanamine | C20H22N2O4

(6,7-Dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanamine

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID35169

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

(6,7-Dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanamine
1-(6,7-Dimethoxy-1-isochinolinyl)-1-(3,4-dimethoxyphenyl)methanamin [German] [ACD/IUPAC Name]
1-(6,7-Diméthoxy-1-isoquinoléinyl)-1-(3,4-diméthoxyphényl)méthanamine [French] [ACD/IUPAC Name]
1-(6,7-Dimethoxy-1-isoquinolinyl)-1-(3,4-dimethoxyphenyl)methanamine [ACD/IUPAC Name]
1-Isoquinolinemethanamine, α-(3,4-dimethoxyphenyl)-6,7-dimethoxy- [ACD/Index Name]
39964-73-3 [RN]
C-(6,7-Dimethoxy-isoquinolin-1-yl)-C-(3,4-dimethoxy-phenyl)-methylamine
(6,7-dimethoxy-1-isoquinolyl)-(3,4-dimethoxyphenyl)methanamine
(6,7-DIMETHOXYISOQUINOLIN-1-YL)-(3,4-DIMETHOXYPHENYL)METHANAMINE
(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13090588 [DBID]
BRN 0339414 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 521.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.2±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.22
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 15.54
    ACD/KOC (pH 7.4): 228.54
    Polar Surface Area: 76 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 296.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  877.2
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.418 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.549E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -14.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2603
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2079  (months      )
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5214
   Biowin6 (MITI Non-Linear Model):   0.1797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7722
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 16.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  1.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.5031 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.393E+005
      Log Koc:  5.924 

 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 = 0.950 (BCF = 8.918)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+013  hours   (5.941E+011 days)
    Half-Life from Model Lake : 1.556E+014  hours   (6.481E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       6.38e-009       1.15         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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