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ChemSpider 2D Image | 3,3-Dimethyl-N-(2-methylphenyl)-3,4-dihydro-1-isoquinolinamine | C18H20N2

3,3-Dimethyl-N-(2-methylphenyl)-3,4-dihydro-1-isoquinolinamine

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID647311

More details:

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

1-Isoquinolinamine, 3,4-dihydro-3,3-dimethyl-N-(2-methylphenyl)- [ACD/Index Name]
3,3-Dimethyl-N-(2-methylphenyl)-3,4-dihydro-1-isochinolinamin [German] [ACD/IUPAC Name]
3,3-Diméthyl-N-(2-méthylphényl)-3,4-dihydro-1-isoquinoléinamine [French] [ACD/IUPAC Name]
3,3-Dimethyl-N-(2-methylphenyl)-3,4-dihydro-1-isoquinolinamine [ACD/IUPAC Name]
(3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)(2-methylphenyl)amine
3,3-dimethyl-N-(2-methylphenyl)-4H-isoquinolin-1-amine
328089-07-2 [RN]
AC1LER1A
AGN-PC-0JVQIG
CTK1B2135
More...

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

AG-687/36202015 [DBID]
BAS 00391886 [DBID]
ChemDiv1_020334 [DBID]
EU-0036344 [DBID]
ZINC00177682 [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: 416.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.7±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 28.92
    ACD/KOC (pH 5.5): 115.12
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 522.24
    ACD/KOC (pH 7.4): 2078.82
    Polar Surface Area: 24 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 37.6±7.0 dyne/cm
    Molar Volume: 249.0±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-005 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):  0.09741
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.749E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -6.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3133
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1182  (months      )
   Biowin4 (Primary Survey Model) :   3.0674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1121
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1921
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7244 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.831E+004
      Log Koc:  4.583 

 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 = 4.083 (BCF = 1.211e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.533E+004  hours   (1889 days)
    Half-Life from Model Lake : 4.947E+005  hours   (2.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.0249          4.3          1000       
   Water     2.22            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

    Click to predict properties on the Chemicalize site


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