ChemSpider 2D Image | 4-[2-(6,7-Dimethoxy-3,4-dihydroisochinolin-2(1H)-yl)ethyl]anilin | C19H24N2O2

4-[2-(6,7-Dimethoxy-3,4-dihydroisochinolin-2(1H)-yl)ethyl]anilin

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID8216791

More details:

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

4-[2-(3,4-dihydro-6,7-dimethoxy-2(1h)-isoquinolinyl)ethyl]benzenamine
4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]-benzenamine
4-[2-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)ethyl]anilin [German] [ACD/IUPAC Name]
4-[2-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)éthyl]aniline [French] [ACD/IUPAC Name]
4-[2-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]aniline [ACD/IUPAC Name]
4-[2-(6,7-Dimethoxy-3,4-dihydroisochinolin-2(1H)-yl)ethyl]anilin
4-[2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]aniline
82925-02-8 [RN]
Benzenamine, 4-[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]- [ACD/Index Name]
[4-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]amine
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  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H54156
      26-37 Alfa Aesar H54156
      H302-H315-H319-H335 Alfa Aesar H54156
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H54156
      Warning Alfa Aesar H54156

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.57
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 21.14
ACD/KOC (pH 7.4): 200.18
Polar Surface Area: 48 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 275.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-008  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  562.5
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5330
   Biowin2 (Non-Linear Model)     :   0.5233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8531  (months      )
   Biowin4 (Primary Survey Model) :   3.0178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1172
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2372
 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):  0.000126 Pa (9.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.4704 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.789 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.373E+004
      Log Koc:  4.138 

 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 = 1.351 (BCF = 22.41)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.447E+009  hours   (2.269E+008 days)
    Half-Life from Model Lake : 5.942E+010  hours   (2.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.25e-006       0.893        1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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