ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-3,4-dihydroisoquinoline | C20H23NO2

1-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-3,4-dihydroisoquinoline

  • Molecular FormulaC20H23NO2
  • Average mass309.402 Da
  • Monoisotopic mass309.172882 Da
  • ChemSpider ID111707

More details:

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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-6-méthyl-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-3,4-dihydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-6-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 179.9±21.2 °C
Index of Refraction: 1.564
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 61.66
ACD/KOC (pH 5.5): 333.87
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 608.75
ACD/KOC (pH 7.4): 3296.42
Polar Surface Area: 31 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 284.1±7.0 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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.01426
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.482E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0281
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1746  (months      )
   Biowin4 (Primary Survey Model) :   3.3500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2314
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2490
 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):  0.000519 Pa (3.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00578 
       Octanol/air (Koa) model:  0.444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0498 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.978E+005
      Log Koc:  5.296 

 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 = 4.601 (BCF = 3.994e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9810  hours   (408.8 days)
    Half-Life from Model Lake : 1.072E+005  hours   (4465 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0323          3.77         1000       
   Water     1.59            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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