ChemSpider 2D Image | 3-AQ | C9H8N2

3-AQ

  • Molecular FormulaC9H8N2
  • Average mass144.173 Da
  • Monoisotopic mass144.068741 Da
  • ChemSpider ID10897

More details:

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

209-455-1 [EINECS]
3-Aminoquinoline
3-AQ
3-Chinolinamin [German] [ACD/IUPAC Name]
3-Quinoléinamine [French] [ACD/IUPAC Name]
3-Quinolinamine [ACD/Index Name] [ACD/IUPAC Name]
580-17-6 [RN]
quinolin-3-amine
VA9622000
209-455-1MFCD00006772
More...

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

98OVL5K3R4 [DBID]
MFCD00006772 [DBID]
07336_FLUKA [DBID]
07338_FLUKA [DBID]
232289_ALDRICH [DBID]
AH-034/32464043 [DBID]
BRN 0113317 [DBID]
CCRIS 1678 [DBID]
CCRIS 4693 [DBID]
nchembio.87-comp51 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 311.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 167.8±7.6 °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: 1.49
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.20
ACD/KOC (pH 5.5): 119.18
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.05
ACD/KOC (pH 7.4): 154.74
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) =  1.23
    Log Kow (Exper. database match) =  1.63
       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):  0.000443  (Modified Grain method)
    MP  (exp database):  91.5 deg C
    VP  (exp database):  2.89E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000131 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):  3260
       log Kow used: 1.63 (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]:  2.578E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (exp database)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.633
      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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0778 

 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): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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 = 0.555 (BCF = 3.59)
       log Kow used: 1.63 (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:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00638         1.28         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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