ChemSpider 2D Image | N-furfuryl-2-formylpyrrole | C10H9NO2

N-furfuryl-2-formylpyrrole

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID461621

More details:

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

1-(2-furanylmethyl)-2-formyl- 1H-pyrrole
1-(2-Furylmethyl)-1H-pyrrol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-(2-Furylmethyl)-1H-pyrrole-2-carbaldehyde [ACD/IUPAC Name]
1-(2-Furylméthyl)-1H-pyrrole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-(furan-2-ylmethyl)-1H-pyrrole-2-carbaldehyde
1-(furan-2-ylmethyl)pyrrole-2-carbaldehyde
1-[(Furan-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
13788-32-4 [RN]
1H-Pyrrole-2-carboxaldehyde, 1-(2-furanylmethyl)- [ACD/Index Name]
N-furfuryl-2-formylpyrrole
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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: 292.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 130.6±21.8 °C
    Index of Refraction: 1.572
    Molar Refractivity: 49.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.08
    ACD/KOC (pH 5.5): 168.76
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.08
    ACD/KOC (pH 7.4): 168.76
    Polar Surface Area: 35 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 151.1±7.0 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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00154  (Modified Grain method)
    Subcooled liquid VP: 0.00431 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):  737.2
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2559.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -5.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8343  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5960
   Biowin6 (MITI Non-Linear Model):   0.6917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3787
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2430 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.1
      Log Koc:  2.826 

 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 = 1.010 (BCF = 10.23)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+004  hours   (830.1 days)
    Half-Life from Model Lake : 2.174E+005  hours   (9060 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.132           1.47         1000       
   Water     27.9            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 467 hr

    Click to predict properties on the Chemicalize site


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