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Search term: MF = 'C_{18}H_{27}N_{3}'
ChemSpider 2D Image | 1-Ethyl-3-(hexylamino)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile | C18H27N3

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

  • Molecular FormulaC18H27N3
  • Average mass285.427 Da
  • Monoisotopic mass285.220490 Da
  • ChemSpider ID2882552

More details:

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

1-Ethyl-3-(hexylamino)-5,6,7,8-tetrahydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
1-Éthyl-3-(hexylamino)-5,6,7,8-tétrahydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
1-Ethyl-3-(hexylamino)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
1-ethyl-3-(hexylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4-Isoquinolinecarbonitrile, 1-ethyl-3-(hexylamino)-5,6,7,8-tetrahydro- [ACD/Index Name]
372493-98-6 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 432.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.1±28.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 86.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 12922.85
    ACD/KOC (pH 5.5): 29382.81
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14733.42
    ACD/KOC (pH 7.4): 33499.53
    Polar Surface Area: 49 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 276.7±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.06331
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8866 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -2.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1809
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8088  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2124
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 8.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.000222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.0175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.5647 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.094E+004
      Log Koc:  4.959 

 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 = 3.905 (BCF = 8031)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.06  hours   (1.669 days)
    Half-Life from Model Lake :      578.7  hours   (24.11 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.27  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0532          1.01         1000       
   Water     7.68            360          1000       
   Soil      37.9            720          1000       
   Sediment  54.3            3.24e+003    0          
     Persistence Time: 920 hr

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