ChemSpider 2D Image | (Aminooxy)methanone | CH3NO2

(Aminooxy)methanone

  • Molecular FormulaCH3NO2
  • Average mass61.040 Da
  • Monoisotopic mass61.016376 Da
  • ChemSpider ID9621140

More details:

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

(Aminooxy)methanon [German] [ACD/IUPAC Name]
(Aminooxy)methanone [ACD/IUPAC Name]
(Aminooxy)méthanone [French] [ACD/IUPAC Name]
Methanone, (aminooxy)- [ACD/Index Name]
540-69-2 [RN]
amino formate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 92.7±23.0 °C at 760 mmHg
Vapour Pressure: 51.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 24.6±18.9 °C
Index of Refraction: 1.380
Molar Refractivity: 12.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.54
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.54
Polar Surface Area: 52 Å2
Polarizability: 4.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 52.4±3.0 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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  124  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.959E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -4.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.6821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.61E+004 Pa (121 mm Hg)
  Log Koa (Koawin est  ): 2.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-010 
       Octanol/air (Koa) model:  1.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-009 
       Mackay model           :  1.49E-008 
       Octanol/air (Koa) model:  9.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0000 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763
      Log Koc:  0.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.024E+002  L/mol-sec
  Kb Half-Life at pH 8:      19.175  minutes
  Kb Half-Life at pH 7:       3.196  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      743.4  hours   (30.97 days)
    Half-Life from Model Lake :       8175  hours   (340.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            12.2         1000       
   Water     47.3            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0864          3.24e+003    0          
     Persistence Time: 352 hr

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