ChemSpider 2D Image | 6-Quinolinylacetic acid | C11H9NO2

6-Quinolinylacetic acid

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID9963383

More details:






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

6-Chinolinylessigsäure [German] [ACD/IUPAC Name]
6-Quinolineacetic acid [ACD/Index Name]
6-Quinolinylacetic acid [ACD/IUPAC Name]
Acide 6-quinoléinylacétique [French] [ACD/IUPAC Name]
MFCD07776794 [MDL number]
quinolin-6-ylacetic acid
[5622-34-4]
2-​(quinolin-​6-​yl)​acetic acid
2-(6-quinolyl)acetic acid
2-(Quinolin-6-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-00349]
    • Safety:

      20/21/22 Novochemy [NC-00349]
      20/21/36/37/39 Novochemy [NC-00349]
      GHS07; GHS09 Novochemy [NC-00349]
      H302+H312+H332 W&J PharmaChem, Inc. 201179
      H304; H332; H403 Novochemy [NC-00349]
      IRRITANT Matrix Scientific 076173
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 201179
      P332+P313; P305+P351+P338 Novochemy [NC-00349]
      TBC SynQuest 4H58-1-015
      Warning Novochemy [NC-00349]
      Xn Novochemy [NC-00349]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 388.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 188.9±20.9 °C
Index of Refraction: 1.661
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.49
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 144.2±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-006  (Modified Grain method)
    Subcooled liquid VP: 9.06E-005 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):  5661
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7858
   Biowin2 (Non-Linear Model)     :   0.8279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0752  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3300
   Biowin6 (MITI Non-Linear Model):   0.2409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3285
 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):  0.0121 Pa (9.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.0404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00889 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4611 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.7
      Log Koc:  2.464 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+008  hours   (5.908E+006 days)
    Half-Life from Model Lake : 1.547E+009  hours   (6.445E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000118        12.5         1000       
   Water     28.1            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 661 hr




                    

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