ChemSpider 2D Image | 6,7-Dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline | C18H21NO3

6,7-Dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID2106549

More details:






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

6,7-Dimethoxy-1-(4-methoxy-phenyl)-; 1,2,3,4-tetrahydro-isoquinoline
6,7-Dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1-(4-méthoxyphényl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-(4-methoxyphenyl)- [ACD/Index Name]
1-(4'-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
1-(6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))-4-methoxybenzene
1,2,3,4-Tetrahydro-isoquinoline
55580-65-9 [RN]
6,7-Dimethoxy-1-(4-methoxy-phenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2320/0097842 [DBID]
CBDivE_013206 [DBID]
TimTec1_002769 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 435.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 182.6±18.2 °C
    Index of Refraction: 1.556
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.80
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 8.35
    ACD/KOC (pH 7.4): 84.45
    Polar Surface Area: 40 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 268.5±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) =  3.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  409.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
        Subcooled liquid VP: 4.81E-006 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):  279.8
           log Kow used: 3.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.121 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.09E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.633E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.11  (KowWin est)
      Log Kaw used:  -9.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.461
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2093
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3128  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4453
       Biowin6 (MITI Non-Linear Model):   0.2176
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5274
     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):  0.000641 Pa (4.81E-006 mm Hg)
      Log Koa (Koawin est  ): 12.461
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00468 
           Octanol/air (Koa) model:  0.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.145 
           Mackay model           :  0.272 
           Octanol/air (Koa) model:  0.983 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 176.8622 E-12 cm3/molecule-sec
          Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.726 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.473E+004
          Log Koc:  4.811 
    
     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 = 1.693 (BCF = 49.31)
           log Kow used: 3.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.294E+007  hours   (3.872E+006 days)
        Half-Life from Model Lake : 1.014E+009  hours   (4.224E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.74  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.61  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       0.0001          1.45         1000       
       Water     12.5            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  0.364           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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