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ChemSpider 2D Image | Methyleneazane oxide | CH3NO

Methyleneazane oxide

  • Molecular FormulaCH3NO
  • Average mass45.041 Da
  • Monoisotopic mass45.021465 Da
  • ChemSpider ID10632784

More details:

Date of deprecation: 19:06, Mar 12, 2013
Reason for deprecation: Deprecate record: Strongly suspect that this is a mythical structrure generated by a name-to structure conversion.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Azane, methylene-, oxide [ACD/Index Name]
Methylenazanoxid [German] [ACD/IUPAC Name]
Methyleneazane oxide [ACD/IUPAC Name]
Oxyde de méthylèneazane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.367
Molar Refractivity: 10.9±0.0 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
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: 17 Å2
Polarizability: 4.3±0.0 10-24cm3
Surface Tension: 27.5±0.0 dyne/cm
Molar Volume: 48.4±0.0 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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2.5 deg C
    BP  (exp database):  109 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.5e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.7e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51404 mg/L
    Wat Sol (Exper. database match) =  170000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.298E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -3.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.9144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6276
   Biowin6 (MITI Non-Linear Model):   0.8395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  5.49E+003 Pa (41.2 mm Hg)
  Log Koa (Koawin est  ): 4.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-010 
       Octanol/air (Koa) model:  6.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-008 
       Mackay model           :  4.37E-008 
       Octanol/air (Koa) model:  5.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9340 E-12 cm3/molecule-sec
      Half-Life =    11.452 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      89.38  hours   (3.724 days)
    Half-Life from Model Lake :       1031  hours   (42.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.76            408          1000       
   Water     43              360          1000       
   Soil      49.2            720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 379 hr

Click to predict properties on the Chemicalize site


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