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ChemSpider 2D Image | 2-Quinolinecarboxylic acid | C10H7NO2

2-Quinolinecarboxylic acid

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID6857

More details:

Featured data source
The Merck Index Online

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

2-Quinolinecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
126322 [Beilstein]
202-218-3 [EINECS]
2-Chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Quinaldic acid
93-10-7 [RN]
Acide 2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
P90NWT719R
Quinaldic acid
Quinolin-2-carboxylic acid
More...

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

MFCD00006752 [DBID]
UZ9100000 [DBID]
160660_ALDRICH [DBID]
22560_FLUKA [DBID]
AC-2457 [DBID]
AI3-18872 [DBID]
AIDS089769 [DBID]
AIDS-089769 [DBID]
AK-830/25033071 [DBID]
bmse000417 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 348.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 164.7±20.9 °C
Index of Refraction: 1.685
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.97
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 129.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-006  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 0.000171 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):  1110
       log Kow used: 2.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.4e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6838.9 mg/L
    Wat Sol (Exper. database match) =  14000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6232
   Biowin6 (MITI Non-Linear Model):   0.6664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5291
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8151 E-12 cm3/molecule-sec
      Half-Life =     2.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.9
      Log Koc:  2.207 

 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: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.543E+007  hours   (2.31E+006 days)
    Half-Life from Model Lake : 6.047E+008  hours   (2.519E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00027         53.3         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 712 hr

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