ChemSpider 2D Image | 2-[2-(4-Bromophenoxy)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline | C19H22BrNO3

2-[2-(4-Bromophenoxy)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H22BrNO3
  • Average mass392.287 Da
  • Monoisotopic mass391.078308 Da
  • ChemSpider ID1434499

More details:

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

2-[2-(4-Bromophénoxy)éthyl]-6,7-diméthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[2-(4-Bromophenoxy)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-[2-(4-Bromphenoxy)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
Isoquinoline, 2-[2-(4-bromophenoxy)ethyl]-1,2,3,4-tetrahydro-6,7-dimethoxy- [ACD/Index Name]
2-[2-(4-Bromo-phenoxy)-ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline
2-[2-(4-bromophenoxy)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
883952-79-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 498.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.5±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 39.23
    ACD/KOC (pH 5.5): 181.12
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 879.65
    ACD/KOC (pH 7.4): 4060.90
    Polar Surface Area: 31 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 297.5±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  8.561
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.7025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.0716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6336
 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):  0.000125 Pa (9.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  8.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0630 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+005
      Log Koc:  5.180 

 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 = 2.554 (BCF = 358.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+008  hours   (4.202E+006 days)
    Half-Life from Model Lake :   1.1E+009  hours   (4.584E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.09e-005       1.36         1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

    Click to predict properties on the Chemicalize site


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