ChemSpider 2D Image | 1-(2-furyl)-1-ethanone oxime | C6H7NO2

1-(2-furyl)-1-ethanone oxime

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID4541773
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-(2-furyl)ethanone oxime
(1E)-1-(2-Furyl)-N-hydroxyethanimin [German] [ACD/IUPAC Name]
(1E)-1-(2-Furyl)-N-hydroxyethanimine [ACD/IUPAC Name]
(1E)-1-(2-Furyl)-N-hydroxyéthanimine [French] [ACD/IUPAC Name]
1-(2-furyl)-1-ethanone oxime
Ethanone, 1-(2-furanyl)-, oxime, (1E)- [ACD/Index Name]
(1E)-1-(furan-2-yl)-N-hydroxyethanimine
(1Z)-1-(2-furyl)ethanone oxime
(E)-N-[1-(FURAN-2-YL)ETHYLIDENE]HYDROXYLAMINE
(NE)-N-[1-(furan-2-yl)ethylidene]hydroxylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-942/40238996 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 218.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 86.1±19.8 °C
Index of Refraction: 1.519
Molar Refractivity: 32.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.51
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.51
Polar Surface Area: 46 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 108.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0131  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2851
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1374.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.7741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3649
   Biowin6 (MITI Non-Linear Model):   0.3303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 6.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  7.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  6.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3940 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 0.677 (BCF = 4.756)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1386  hours   (57.74 days)
    Half-Life from Model Lake : 1.521E+004  hours   (633.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           2.87         1000       
   Water     34.4            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0992          3.24e+003    0          
     Persistence Time: 405 hr




                    

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