ChemSpider 2D Image | Furo[3,2-c]pyridine | C7H5NO

Furo[3,2-c]pyridine

  • Molecular FormulaC7H5NO
  • Average mass119.121 Da
  • Monoisotopic mass119.037117 Da
  • ChemSpider ID10212700

More details:

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

271-92-1 [RN]
Furo[3,2-c]pyridin [German] [ACD/IUPAC Name]
Furo[3,2-c]pyridine [ACD/Index Name] [ACD/IUPAC Name]
Furo[3,2-c]pyridine [French] [ACD/Index Name] [ACD/IUPAC Name]
"FURO[3,2-C]PYRIDINE"|"FURO[3,2-C]PYRIDINE"
5-Aza-1-benzofuran
5-Azabenzo[b]furan
5-Azabenzo[b]furan, 5-Aza-1-benzofuran
5-Azabenzo[b]furan; 5-Aza-1-benzofuran
furo[3,2-c]pyridine(wxc07719)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 197.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.6±3.0 kJ/mol
    Flash Point: 77.8±13.8 °C
    Index of Refraction: 1.609
    Molar Refractivity: 34.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.24
    ACD/KOC (pH 5.5): 126.28
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.72
    ACD/KOC (pH 7.4): 136.11
    Polar Surface Area: 26 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 99.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.247  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5167
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.7887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.4225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  30.3 Pa (0.227 mm Hg)
  Log Koa (Koawin est  ): 6.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-008 
       Octanol/air (Koa) model:  2.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-006 
       Mackay model           :  7.93E-006 
       Octanol/air (Koa) model:  2.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3000 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 0.464 (BCF = 2.914)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      931.3  hours   (38.8 days)
    Half-Life from Model Lake : 1.025E+004  hours   (427.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.79            6.88         1000       
   Water     37.9            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0905          3.24e+003    0          
     Persistence Time: 389 hr

    Click to predict properties on the Chemicalize site


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