ChemSpider 2D Image | 1-Ethyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile | C16H21N3O

1-Ethyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile

  • Molecular FormulaC16H21N3O
  • Average mass271.357 Da
  • Monoisotopic mass271.168457 Da
  • ChemSpider ID572962

More details:

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

1-Ethyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
1-Éthyl-3-(4-morpholinyl)-5,6,7,8-tétrahydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
1-Ethyl-3-(4-morpholinyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
1-ethyl-3-(morpholin-4-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4-Isoquinolinecarbonitrile, 1-ethyl-5,6,7,8-tetrahydro-3-(4-morpholinyl)- [ACD/Index Name]
1-ethyl-3-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
374548-18-2 [RN]
WAY-324099

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

EU-0049430 [DBID]
MLS000030463 [DBID]
SMR000034875 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 76.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 149.23
    ACD/KOC (pH 5.5): 1240.79
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.01
    ACD/KOC (pH 7.4): 1280.59
    Polar Surface Area: 49 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 230.4±5.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-007  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  5.685
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4242.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3822
   Biowin2 (Non-Linear Model)     :   0.1468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8149  (months      )
   Biowin4 (Primary Survey Model) :   2.8690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1887
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0200
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  3.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9826 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703.4
      Log Koc:  2.847 

 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 = 2.216 (BCF = 164.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.364E+007  hours   (3.902E+006 days)
    Half-Life from Model Lake : 1.022E+009  hours   (4.256E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       5.4e-005        2.18         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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