ChemSpider 2D Image | 2-Propenal, 2-methyl-, O-methyloxime | C5H9NO

2-Propenal, 2-methyl-, O-methyloxime

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID7852640
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-N-Methoxy-2-methyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy-2-methyl-2-propen-1-imine [ACD/IUPAC Name]
(1E)-N-Méthoxy-2-méthyl-2-propén-1-imine [French] [ACD/IUPAC Name]
2-Propenal, 2-methyl-, O-methyloxime
2-Propenal, 2-methyl-, O-methyloxime, (1E)- [ACD/Index Name]
72705-02-3 [RN]
MAAME
Methacrylaldoxime-O-methyl ether

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

Density: 0.8±0.1 g/cm3
Boiling Point: 101.5±23.0 °C at 760 mmHg
Vapour Pressure: 40.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 18.2±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: 1.77
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.96
ACD/KOC (pH 5.5): 193.12
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.96
ACD/KOC (pH 7.4): 193.12
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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.34e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1281.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -0.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.743
      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)    :   0.3797
   Biowin6 (MITI Non-Linear Model):   0.4158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3640
 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):  4.85E+003 Pa (36.4 mm Hg)
  Log Koa (Koawin est  ): 1.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-010 
       Octanol/air (Koa) model:  1.36E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-008 
       Mackay model           :  4.95E-008 
       Octanol/air (Koa) model:  1.09E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5005 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.59E-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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.00292 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.216  hours
    Half-Life from Model Lake :      96.75  hours   (4.031 days)

 Removal In Wastewater Treatment:
    Total removal:              54.39  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.97  percent
    Total to Air:               53.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.43            3.97         1000       
   Water     81.5            360          1000       
   Soil      12.9            720          1000       
   Sediment  0.158           3.24e+003    0          
     Persistence Time: 79.8 hr




                    

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