ChemSpider 2D Image | 2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid | C9H9NO3

2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

  • Molecular FormulaC9H9NO3
  • Average mass179.173 Da
  • Monoisotopic mass179.058243 Da
  • ChemSpider ID4984716

More details:

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

115122-63-9 [RN]
1H-Cyclopenta[b]pyridine-3-carboxylic acid, 2,5,6,7-tetrahydro-2-oxo- [ACD/Index Name]
2-hydroxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
2-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
2-Hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylicacid
2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
2-Oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-carbonsäure [German] [ACD/IUPAC Name]
2-Oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxylic acid [ACD/IUPAC Name]
5H-cyclopenta[b]pyridine-3-carboxylic acid, 6,7-dihydro-2-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10157195 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 556.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±6.0 kJ/mol
    Flash Point: 290.5±27.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 44.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): -2.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 125.8±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  3.86e+004
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5663e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -11.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1136  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5523
   Biowin6 (MITI Non-Linear Model):   0.5279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5433 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.15
      Log Koc:  1.007 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+010  hours   (4.274E+008 days)
    Half-Life from Model Lake : 1.119E+011  hours   (4.663E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.96e-006       1.78         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


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