ChemSpider 2D Image | (1E)-Butanal oxime | C4H9NO

(1E)-Butanal oxime

  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID4481812
  • Double-bond stereo - Double-bond stereo


More details:






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

Butanal oxime
(1E)-Butanal oxime
(1E)-N-Hydroxy-1-butanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-butanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-butanimine [French] [ACD/IUPAC Name]
(1E)-N-Hydroxybutan-1-imine
Butanal, oxime, (1E)- [ACD/Index Name]
Butyraldehyde, oxime
n-Butyraldehyde, oxime
(E)-N-butylidenehydroxylamine
More...

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

AI3-07276 [DBID]
BRN 1698799 [DBID]
CCRIS 1381 [DBID]
NCGC00091453-01 [DBID]
NSC 1487 [DBID]
UN2840 [DBID]
USAF AM-6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-24-36 Alfa Aesar A11420
      23-36-45 Alfa Aesar A11420
      3 Alfa Aesar A11420
      Danger Alfa Aesar A11420
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11420
      H311-H226-H302-H319 Alfa Aesar A11420
      P210-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A11420
  • Gas Chromatography
    • Retention Index (Kovats):

      774 (estimated with error: 89) NIST Spectra mainlib_125450, replib_46222, replib_230327
    • Retention Index (Normal Alkane):

      793 (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: 110690; 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
      799.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 8 ft; Column type: Packed; Heat rate: 2.1 K/min; Start T: 75 C; End T: 220 C; CAS no: 110690; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W (60-80 mesh); Data type: Normal alkane RI; Authors: Friedel, P.; Krampl, V.; Radford, T.; Renner, J.A.; Shephard, F.W.; Gianturco, M.A., Some constituents of the aroma complex of coffee, J. Agric. Food Chem., 19(3), 1971, 530-532.) NIST Spectra nist ri
      1427.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 13 ft; Column type: Packed; Heat rate: 2.1 K/min; Start T: 75 C; End T: 220 C; CAS no: 110690; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Friedel, P.; Krampl, V.; Radford, T.; Renner, J.A.; Shephard, F.W.; Gianturco, M.A., Some constituents of the aroma complex of coffee, J. Agric. Food Chem., 19(3), 1971, 530-532.) 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: 149.0±3.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 42.6±6.0 kJ/mol
Flash Point: 64.5±6.3 °C
Index of Refraction: 1.421
Molar Refractivity: 24.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 61.12
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.11
Polar Surface Area: 33 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 29.3±7.0 dyne/cm
Molar Volume: 97.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.5 deg C
    BP  (exp database):  154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.748e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4080.4 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]:  4.505E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.151
      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)    :   0.5015
   Biowin6 (MITI Non-Linear Model):   0.6877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6426
 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):  129 Pa (0.966 mm Hg)
  Log Koa (Koawin est  ): 4.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-008 
       Octanol/air (Koa) model:  3.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.41E-007 
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  2.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1153 E-12 cm3/molecule-sec
      Half-Life =     2.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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: 0.78 (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       4.64            50.2         1000       
   Water     44.3            360          1000       
   Soil      51              720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 346 hr




                    

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