ChemSpider 2D Image | 2-amino-4-pyridin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile | C16H16N4

2-amino-4-pyridin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID576973

More details:

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

2-Amino-4-(4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-pyridinyl)-6,7,8,9-tétrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-4-pyridin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
5H-Cyclohepta[b]pyridine-3-carbonitrile, 2-amino-6,7,8,9-tetrahydro-4-(4-pyridinyl)- [ACD/Index Name]
2-amino-4-(4-pyridyl)-5,6,7,8,9-pentahydrocyclohepta[1,2-b]pyridine-3-carbonitrile
2-amino-4-(pyridin-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
586998-10-9 [RN]

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

A3463/0146900 [DBID]
MLS000080374 [DBID]
MLS000114819 [DBID]
SMR000035575 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.6±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 76.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.62
    ACD/KOC (pH 5.5): 1131.97
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.63
    ACD/KOC (pH 7.4): 1132.10
    Polar Surface Area: 76 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 211.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4.79E-007 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):  8.033
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.69 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4952
   Biowin2 (Non-Linear Model)     :   0.4676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8197  (months      )
   Biowin4 (Primary Survey Model) :   3.1182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8551
 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):  6.39E-005 Pa (4.79E-007 mm Hg)
  Log Koa (Koawin est  ): 16.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  9.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9792 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.186E+004
      Log Koc:  4.340 

 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 = 2.117 (BCF = 130.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+011  hours   (1.305E+010 days)
    Half-Life from Model Lake : 3.416E+012  hours   (1.423E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.85e-008       9.88         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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