ChemSpider 2D Image | 2-Methylpropanal O-methyloxime | C5H11NO

2-Methylpropanal O-methyloxime

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID7827492

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2-methylpropanal O-methyloxime
(1E)-N-Methoxy-2-methyl-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy-2-methyl-1-propanimine [ACD/IUPAC Name]
(1E)-N-Méthoxy-2-méthyl-1-propanimine [French] [ACD/IUPAC Name]
2-Methylpropanal O-methyloxime
N-methoxy-2-methylpropan-1-imine
Propanal, 2-methyl-, O-methyloxime
Propanal, 2-methyl-, O-methyloxime, (1E)- [ACD/Index Name]
(1E)-N-methoxy-2-methylpropan-1-imine
(E)-METHOXY(2-METHYLPROPYLIDENE)AMINE
More...

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

C03982 [DBID]
CHEBI:16616 [DBID]
CHEBI:35961 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 100.2±23.0 °C at 760 mmHg
Vapour Pressure: 42.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 17.6±15.1 °C
Index of Refraction: 1.402
Molar Refractivity: 29.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 97.51
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.51
Polar Surface Area: 22 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 22.5±7.0 dyne/cm
Molar Volume: 121.1±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  49.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.278e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1288.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -0.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.697
      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)    :   0.3111
   Biowin6 (MITI Non-Linear Model):   0.3692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2657
 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):  6.35E+003 Pa (47.6 mm Hg)
  Log Koa (Koawin est  ): 1.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-010 
       Octanol/air (Koa) model:  1.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-008 
       Mackay model           :  3.78E-008 
       Octanol/air (Koa) model:  9.77E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1314 E-12 cm3/molecule-sec
      Half-Life =     2.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00332 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.204  hours
    Half-Life from Model Lake :      97.46  hours   (4.061 days)

 Removal In Wastewater Treatment:
    Total removal:              57.40  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               56.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.2            50           1000       
   Water     60.1            360          1000       
   Soil      8.58            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 108 hr

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