ChemSpider 2D Image | 8-Aminoquinoline | C9H8N2

8-Aminoquinoline

  • Molecular FormulaC9H8N2
  • Average mass144.173 Da
  • Monoisotopic mass144.068741 Da
  • ChemSpider ID10881

More details:






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

209-427-9 [EINECS]
578-66-5 [RN]
5786-68-5 [RN]
8-Aminoquinoline [Wiki]
8-Chinolinamin [German] [ACD/IUPAC Name]
8-Quinoléinamine [French] [ACD/IUPAC Name]
8-Quinolinamine [ACD/Index Name] [ACD/IUPAC Name]
quinolin-8-amine
U34EAV21TG
VA9627000
More...

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

MFCD00006809 [DBID]
260789_ALDRICH [DBID]
A3000/0126362 [DBID]
AIDS020624 [DBID]
AIDS-020624 [DBID]
BRN 0114474 [DBID]
CCRIS 1683 [DBID]
CCRIS 4693 [DBID]
NC 066 [DBID]
NSC 7933 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      65 °C TCI A0419
      63-67 °C Alfa Aesar
      63-67 °C Manchester Organics S18559
      61-64 °C Merck Millipore 3261, 820068
      70 °C Jean-Claude Bradley Open Melting Point Dataset 19487
      65 °C Jean-Claude Bradley Open Melting Point Dataset 6252
      63-67 °C Alfa Aesar A16752
      63-67 °C Oakwood
      62-65 °C Parchem – fine & specialty chemicals 29918
      60-65 °C Sigma-Aldrich ALDRICH-260789
      63-67 °C Oakwood 092958
    • Experimental Boiling Point:

      174 deg C / 26 mm (314.0507 °C / 760 mmHg) Alfa Aesar
      174 °C / 26 mm (314.0507 °C / 760 mmHg) Alfa Aesar A16752
      174 °C / 26 mm (314.0507 °C / 760 mmHg) Oakwood
      174 °C / 26 mmHg (314.0507 °C / 760 mmHg) Parchem – fine & specialty chemicals 29918
      174 °C / 26 mmHg (314.0507 °C / 760 mmHg) Sigma-Aldrich ALDRICH-260789
      174 °C / 26 mm (314.0507 °C / 760 mmHg) Oakwood 092958
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-36/37 Alfa Aesar A16752
      36/37/38-68 Alfa Aesar A16752
      H341-H315-H319-H335 Alfa Aesar A16752
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar A16752
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar A16752
      Warning Alfa Aesar A16752
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A16752
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 289.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 171.5±8.1 °C
Index of Refraction: 1.708
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.02
ACD/KOC (pH 5.5): 165.63
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.47
ACD/KOC (pH 7.4): 173.96
Polar Surface Area: 39 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 119.1±3.0 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) =  2.03
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    MP  (exp database):  110 deg C
    BP  (exp database):  310 deg C
    VP  (exp database):  1.71E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000118 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8216
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4452
   Biowin2 (Non-Linear Model)     :   0.2798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 9.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.118E+006  hours   (4.657E+004 days)
    Half-Life from Model Lake : 1.219E+007  hours   (5.08E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0073          1.28         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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