ChemSpider 2D Image | N-Methyl-N-nitrosoacetamide | C3H6N2O2

N-Methyl-N-nitrosoacetamide

  • Molecular FormulaC3H6N2O2
  • Average mass102.092 Da
  • Monoisotopic mass102.042931 Da
  • ChemSpider ID22343

More details:






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

7417-67-6 [RN]
Acetic acid, 1-methyl-2-oxohydrazide [ACD/Index Name]
N-Methyl-N-nitrosoacetamid [German] [ACD/IUPAC Name]
N-Methyl-N-nitrosoacetamide [ACD/IUPAC Name]
N-Méthyl-N-nitrosoacétamide [French] [ACD/IUPAC Name]
acetamide, N-methyl-N-nitroso-
Acetamide,N-methyl-N-nitroso-
MFCD01670998
N-nitroso-N-methylacetamid
N-Nitroso-N-methylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1751102 [DBID]
CCRIS 6334 [DBID]
NSC 59622 [DBID]
NSC59622 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      684 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 7417676; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 111.3±23.0 °C at 760 mmHg
Vapour Pressure: 22.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.0±3.0 kJ/mol
Flash Point: 21.1±22.6 °C
Index of Refraction: 1.469
Molar Refractivity: 24.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.79
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.79
Polar Surface Area: 50 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 88.7±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.55e+004
       log Kow used: -1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5414e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -6.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4092
   Biowin6 (MITI Non-Linear Model):   0.4055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  576 Pa (4.32 mm Hg)
  Log Koa (Koawin est  ): 5.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-009 
       Octanol/air (Koa) model:  1.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6596 E-12 cm3/molecule-sec
      Half-Life =    16.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+005  hours   (8108 days)
    Half-Life from Model Lake : 2.123E+006  hours   (8.846E+004 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       0.0713          389          1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

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