ChemSpider 2D Image | Furfural oxime | C5H5NO2

Furfural oxime

  • Molecular FormulaC5H5NO2
  • Average mass111.099 Da
  • Monoisotopic mass111.032028 Da
  • ChemSpider ID13633

More details:

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

1-(2-Furyl)-N-hydroxymethanimin [German] [ACD/IUPAC Name]
1-(2-Furyl)-N-hydroxymethanimine [ACD/IUPAC Name]
1-(2-Furyl)-N-hydroxyméthanimine [French] [ACD/IUPAC Name]
1121-47-7 [RN]
2-Furancarboxaldehyde, oxime [ACD/Index Name]
Furfural oxime
2-Formyl-3-(2-furyl)acrylonitrile [ACD/IUPAC Name]
2-Furaldehyde oxime
2-Furaldehyde oxime, Furan-2-carboxaldehyde oxime
2-Furaldehyde oxime; Furan-2-carboxaldehyde oxime
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 169.9±13.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 56.5±19.8 °C
Index of Refraction: 1.524
Molar Refractivity: 28.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 78.02
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 78.02
Polar Surface Area: 46 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 92.6±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0308  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.54e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8527.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -4.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.4853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5829
 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):  3.73 Pa (0.028 mm Hg)
  Log Koa (Koawin est  ): 5.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  9.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-005 
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  7.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0249 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1730  hours   (72.07 days)
    Half-Life from Model Lake : 1.896E+004  hours   (789.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.36            2.62         1000       
   Water     45.5            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 352 hr

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