ChemSpider 2D Image | ISOBUTYRALDEHYDE, OXIME | C4H9NO

ISOBUTYRALDEHYDE, OXIME

  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID4481816
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-2-Methylpropanal oxime
(1E)-N-Hydroxy-2-methyl-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-methyl-1-propanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-méthyl-1-propanimine [French] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-methylpropan-1-imine
1-(hydroxyimino)-2-methylpropane
ISOBUTYRALDEHYDE, OXIME
N-hydroxy-2-methylpropanimine
Propanal, 2-methyl-, oxime, (1E)- [ACD/Index Name]
(E)-2-methylpropanal oxime
More...

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

AI3-07277 [DBID]
C03219 [DBID]
CHEBI:17502 [DBID]
MFCD00013940 [DBID]
NSC 8425 [DBID]
USAF AM-8 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      710 (estimated with error: 89) NIST Spectra mainlib_141205, mainlib_125432, replib_72903
    • Retention Index (Normal Alkane):

      746 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 151008; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      1380.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 7 min; Start time: 3 min; CAS no: 151008; Active phase: EC-WAX; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raguso, R.A.; Levin, R.A.; Foose, S.E.; Holmberg, M.W.; McDade, L.A., Fragrance chemistry, nocturnal rhythms and pollination "syndromes" in Nicotiana, Phytochemistry, 63, 2003, 265-284.) NIST Spectra nist ri
      1397.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 7 min; Start time: 3 min; CAS no: 151008; Active phase: EC-WAX; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raguso, R.A.; Levin, R.A.; Foose, S.E.; Holmberg, M.W.; McDade, L.A., Fragrance chemistry, nocturnal rhythms and pollination "syndromes" in Nicotiana, Phytochemistry, 63, 2003, 265-284.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 135.5±9.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.1±6.0 kJ/mol
Flash Point: 54.2±8.0 °C
Index of Refraction: 1.422
Molar Refractivity: 24.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.83
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 57.83
Polar Surface Area: 33 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 26.6±7.0 dyne/cm
Molar Volume: 96.5±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.175e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6838.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.910E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3524
   Biowin6 (MITI Non-Linear Model):   0.4625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 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):  163 Pa (1.22 mm Hg)
  Log Koa (Koawin est  ): 4.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  2.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-007 
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  2.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1070 E-12 cm3/molecule-sec
      Half-Life =     2.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       53.5  hours   (2.229 days)
    Half-Life from Model Lake :      661.9  hours   (27.58 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.67            50.3         1000       
   Water     44.7            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 344 hr




                    

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