ChemSpider 2D Image | Methylazoxymethanol Acetate | C4H8N2O3

Methylazoxymethanol Acetate

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID19953632
  • Double-bond stereo - Double-bond stereo


More details:






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

(Methyl-ONN-azoxy)methanol, acetate (ester)
[(Z)-Methyl-ONN-azoxy]methyl acetate [ACD/IUPAC Name]
[(Z)-Methyl-ONN-azoxy]methyl-acetat [German] [ACD/IUPAC Name]
Acétate de [(Z)-méthyl-ONN-azoxy]méthyle [French] [ACD/IUPAC Name]
ACETIC ACID, (METHYL-ONN-AZOXY)METHYL ESTER
Methanol, (methyl-ONN-azoxy)-, acetate (ester)
Methanol, 1-[(Z)-2-methyl-2-oxidodiazenyl]-, acetate (ester) [ACD/Index Name]
Methylazoxymethanol Acetate [Wiki]
(E)-acetoxymethylimino-methyl-oxidoammonium
(E)-acetoxymethylimino-methyl-oxido-ammonium
More...

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

BRN 2324754 [DBID]
CCRIS 383 [DBID]
HSDB 4323 [DBID]
NSC 87705 [DBID]
NSC87705 [DBID]
ZINC02034587 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 179.2±42.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 62.2±27.9 °C
Index of Refraction: 1.463
Molar Refractivity: 30.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 67 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 111.5±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) =  -3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.77  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7008
   Biowin6 (MITI Non-Linear Model):   0.8644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4371
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 9.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.000887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.0663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8014 E-12 cm3/molecule-sec
      Half-Life =     3.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.025
      Log Koc:  0.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.876E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.038  days   
  Kb Half-Life at pH 7:      90.382  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+011  hours   (2.448E+010 days)
    Half-Life from Model Lake : 6.408E+012  hours   (2.67E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14e-007       91.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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