ChemSpider 2D Image | 2-Amino-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile | C16H15N3

2-Amino-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID659535

More details:






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

2-Amino-4-phenyl-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-phényl-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-Amino-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
3-Quinolinecarbonitrile, 2-amino-5,6,7,8-tetrahydro-4-phenyl- [ACD/Index Name]
2-Amino-4-phenyl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
5272-37-7 [RN]
74873-41-9 [RN]
AC1LFI6C
CHEMBL1607913
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00727627 [DBID]
BIM-0016332.P001 [DBID]
CBMicro_016561 [DBID]
MLS000105431 [DBID]
SMR000102312 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 475.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.4±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 73.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 788.30
    ACD/KOC (pH 5.5): 4113.72
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 793.47
    ACD/KOC (pH 7.4): 4140.72
    Polar Surface Area: 63 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 66.0±5.0 dyne/cm
    Molar Volume: 202.0±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) =  4.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  432.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.39E-008  (Modified Grain method)
        Subcooled liquid VP: 1.34E-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):  2.473
           log Kow used: 4.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  189.91 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.75E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.497E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.36  (KowWin est)
      Log Kaw used:  -10.145  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.505
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7850
       Biowin2 (Non-Linear Model)     :   0.9713
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0890  (months      )
       Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1800
       Biowin6 (MITI Non-Linear Model):   0.0050
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4568
     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):  0.000179 Pa (1.34E-006 mm Hg)
      Log Koa (Koawin est  ): 14.505
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0168 
           Octanol/air (Koa) model:  78.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.378 
           Mackay model           :  0.573 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.5883 E-12 cm3/molecule-sec
          Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.827 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.185E+004
          Log Koc:  4.074 
    
     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 = 2.654 (BCF = 450.5)
           log Kow used: 4.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.283E+008  hours   (2.201E+007 days)
        Half-Life from Model Lake : 5.763E+009  hours   (2.401E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              48.51  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    48.05  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       1.42e-005       9.66         1000       
       Water     7.95            1.44e+003    1000       
       Soil      86.4            2.88e+003    1000       
       Sediment  5.66            1.3e+004     0          
         Persistence Time: 3.03e+003 hr
    
    
    
    
                        

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