ChemSpider 2D Image | Furo[2,3-c]pyridine-5-carbaldehyde | C8H5NO2

Furo[2,3-c]pyridine-5-carbaldehyde

  • Molecular FormulaC8H5NO2
  • Average mass147.131 Da
  • Monoisotopic mass147.032028 Da
  • ChemSpider ID10793912

More details:

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

478148-61-7 [RN]
Furo[2,3-c]pyridin-5-carbaldehyd [German] [ACD/IUPAC Name]
Furo[2,3-c]pyridine-5-carbaldehyde [ACD/IUPAC Name]
Furo[2,3-c]pyridine-5-carbaldéhyde [French] [ACD/IUPAC Name]
Furo[2,3-c]pyridine-5-carboxaldehyde [ACD/Index Name]
[478148-61-7] [RN]
AGN-PC-03JLNR
AKOS006240254
ANW-48622
BR-43732
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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: 1.3±0.1 g/cm3
    Boiling Point: 261.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 111.7±21.8 °C
    Index of Refraction: 1.664
    Molar Refractivity: 41.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.85
    ACD/KOC (pH 5.5): 73.68
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.86
    ACD/KOC (pH 7.4): 73.79
    Polar Surface Area: 43 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 111.2±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00336  (Modified Grain method)
    Subcooled liquid VP: 0.00894 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):  6960
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5128e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.346E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9621
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7187
   Biowin6 (MITI Non-Linear Model):   0.8179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  1.19 Pa (0.00894 mm Hg)
  Log Koa (Koawin est  ): 8.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  5.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.09E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.00474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7975 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.7
      Log Koc:  2.294 

 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 = 0.247 (BCF = 1.765)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.153E+005  hours   (1.73E+004 days)
    Half-Life from Model Lake : 4.531E+006  hours   (1.888E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0357          7.17         1000       
   Water     32.7            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 609 hr

    Click to predict properties on the Chemicalize site


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