ChemSpider 2D Image | 2-Butenal, 2-methyl-, oxime, (E,E)- | C5H9NO

2-Butenal, 2-methyl-, oxime, (E,E)-

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID4511467

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-N-Hydroxy-2-methyl-2-buten-1-imin [German] [ACD/IUPAC Name]
(1E,2E)-N-Hydroxy-2-methyl-2-buten-1-imine [ACD/IUPAC Name]
(1E,2E)-N-Hydroxy-2-méthyl-2-butén-1-imine [French] [ACD/IUPAC Name]
(1E,2E)-N-hydroxy-2-methylbut-2-en-1-imine
2-Butenal, 2-methyl-, oxime, (1E,2E)- [ACD/Index Name]
2-Butenal, 2-methyl-, oxime, (E,E)-
28052-08-6 [RN]
2-Methyl-but-2-enal oxime
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL279897/
Tigladoxime

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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.6±13.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.5±6.0 kJ/mol
Flash Point: 68.0±9.1 °C
Index of Refraction: 1.430
Molar Refractivity: 29.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.74
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.73
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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.182  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.33e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4901.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -3.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.4089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4376
 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):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 4.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  5.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  4.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1120 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.06E-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 = 0.154 (BCF = 1.424)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.78  hours   (1.741 days)
    Half-Life from Model Lake :      539.3  hours   (22.47 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0908          0.523        1000       
   Water     43.7            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 330 hr

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