ChemSpider 2D Image | 5-Methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid | C9H8N2O3

5-Methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

  • Molecular FormulaC9H8N2O3
  • Average mass192.171 Da
  • Monoisotopic mass192.053497 Da
  • ChemSpider ID16497437

More details:

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

17288-36-7 [RN]
1H-Pyrrolo[2,3-c]pyridine-2-carboxylic acid, 5-methoxy- [ACD/Index Name]
5-Methoxy-1H-pyrrolo[2,3-c]pyridin-2-carbonsäure [German] [ACD/IUPAC Name]
5-Methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-méthoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylique [French] [ACD/IUPAC Name]
(3S,4R)-tert-Butyl 4-amino-3-methoxypiperidine-1-carboxylate
[17288-36-7] [RN]
5-methoxy-1h-pyrrolo(2,3-c)pyridine-2-carboxylic acid
5-Methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylicacid
5-Methoxy-6-azaindole-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 458.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 231.0±27.3 °C
    Index of Refraction: 1.689
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 131.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  2793
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56369 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 :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9648
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7377
   Biowin6 (MITI Non-Linear Model):   0.7550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9138
 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):  0.00323 Pa (2.42E-005 mm Hg)
  Log Koa (Koawin est  ): 13.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00093 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0325 
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.5248 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.11
      Log Koc:  1.793 

 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: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.442E+010  hours   (2.684E+009 days)
    Half-Life from Model Lake : 7.027E+011  hours   (2.928E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.77e-007       1.68         1000       
   Water     29.8            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


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