ChemSpider 2D Image | 4-(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)-N,N-dimethylaniline | C19H24N2O2

4-(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)-N,N-dimethylaniline

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID2533166

More details:

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

361368-37-8 [RN]
4-(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isochinolinyl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(6,7-Diméthoxy-1,2,3,4-tétrahydro-1-isoquinoléinyl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N,N-dimethylaniline
Benzenamine, N,N-dimethyl-4-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)- [ACD/Index Name]
[4-(6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))phenyl]dimethylamine
[4-(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-phenyl]-dimethyl-amine
MFCD00395547 [MDL number]
N-[4-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]-N,N-dimethylamine

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

A2332/0098404 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 229.9±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 57.08
Polar Surface Area: 34 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 282.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  194
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8659
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0873  (months      )
   Biowin4 (Primary Survey Model) :   3.2380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8050
 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):  0.000348 Pa (2.61E-006 mm Hg)
  Log Koa (Koawin est  ): 13.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  3.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.0637 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.924 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9635
      Log Koc:  3.984 

 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 = 1.767 (BCF = 58.53)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+008  hours   (1.472E+007 days)
    Half-Life from Model Lake : 3.853E+009  hours   (1.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.03e-005       0.864        1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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