ChemSpider 2D Image | 1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | C16H23N3O

1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID2188382

More details:

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

1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
1-Butyl-3-[(2-hydroxyethyl)amino]-5,6,7,8-tetrahydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
1-Butyl-3-[(2-hydroxyéthyl)amino]-5,6,7,8-tétrahydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
1-Butyl-3-[(2-hydroxyethyl)amino]-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
1-butyl-3-[(2-hydroxyethyl)amino]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4-Isoquinolinecarbonitrile, 1-butyl-5,6,7,8-tetrahydro-3-[(2-hydroxyethyl)amino]- [ACD/Index Name]
1-Butyl-3-(2-hydroxy-ethylamino)-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile
371203-04-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 464.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 234.8±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 385.74
    ACD/KOC (pH 5.5): 2440.81
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 402.57
    ACD/KOC (pH 7.4): 2547.30
    Polar Surface Area: 69 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 241.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-009  (Modified Grain method)
    Subcooled liquid VP: 8.46E-008 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):  15.67
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0667
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1168
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2059
 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):  1.13E-005 Pa (8.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8466 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.3
      Log Koc:  2.621 

 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 = 1.804 (BCF = 63.63)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+011  hours   (9.06E+009 days)
    Half-Life from Model Lake : 2.372E+012  hours   (9.884E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.36e-007       10.8         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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