ChemSpider 2D Image | (E)-2-methylbutanal oxime | C5H11NO

(E)-2-methylbutanal oxime

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID4515321
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-2-Methylbutanal oxime
(1E)-N-Hydroxy-2-methyl-1-butanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-methyl-1-butanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-méthyl-1-butanimine [French] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-methylbutan-1-imine
(E)-2-methylbutanal oxime
49805-55-2 [RN]
Butanal, 2-methyl-, oxime, (1E)- [ACD/Index Name]
(E)-2-methylbutyraldehyde oxime
(Z)-2-methylbutanal oxime
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 158.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.6 mmHg at 25°C
Enthalpy of Vaporization: 43.5±6.0 kJ/mol
Flash Point: 71.4±8.0 °C
Index of Refraction: 1.430
Molar Refractivity: 29.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 87.38
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 87.36
Polar Surface Area: 33 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 27.3±7.0 dyne/cm
Molar Volume: 112.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.397  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.109e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2305.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.764E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.4686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3712
 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):  47.1 Pa (0.353 mm Hg)
  Log Koa (Koawin est  ): 4.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-008 
       Octanol/air (Koa) model:  6.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-006 
       Mackay model           :  5.1E-006 
       Octanol/air (Koa) model:  5.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8046 E-12 cm3/molecule-sec
      Half-Life =     1.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 0.219 (BCF = 1.657)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.01  hours   (1.834 days)
    Half-Life from Model Lake :      564.4  hours   (23.52 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.88            37.7         1000       
   Water     41.4            360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 352 hr




                    

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