ChemSpider 2D Image | N-Nitrosomethylethylamine | C3H8N2O

N-Nitrosomethylethylamine

  • Molecular FormulaC3H8N2O
  • Average mass88.108 Da
  • Monoisotopic mass88.063660 Da
  • ChemSpider ID23730

More details:






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

Ethylmethylnitrosamine
10595-95-6 [RN]
Ethanamine, N-methyl-N-nitroso- [ACD/Index Name]
Ethanamine,N-methyl-N-nitroso-
N-Methyl-N-nitrosoethanamin [German] [ACD/IUPAC Name]
N-Methyl-N-nitrosoethanamine [ACD/IUPAC Name]
N-Méthyl-N-nitrosoéthanamine [French] [ACD/IUPAC Name]
N-Nitrosomethylethylamine
1-Ethyl-1-methyl-2-oxohydrazine
69278-54-2 [RN]
More...

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

00RLM29Y3A [DBID]
BRN 1742021 [DBID]
CCRIS 3058 [DBID]
HSDB 5109 [DBID]
UNII:00RLM29Y3A [DBID]
UNII-00RLM29Y3A [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      778 (estimated with error: 83) NIST Spectra mainlib_249039, replib_698
    • Retention Index (Lee):

      124.45 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 10595956; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      132.65 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 10595956; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      802 (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: 10595956; 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
      1369.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 10 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 185 C; Start time: 5 min; CAS no: 10595956; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Pensabene, J.W.; Fiddler, W.; Dooley, C.J.; Doerr, R.C.; Wasserman, A.E., Spectral and gas chromatographic characteristics of some N-Nitrosamines, J. Agric. Food Chem., 20(2), 1972, 274-277.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 154.4±9.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 47.2±18.7 °C
Index of Refraction: 1.436
Molar Refractivity: 23.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.75
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.75
Polar Surface Area: 33 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 30.7±7.0 dyne/cm
Molar Volume: 91.2±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) =  -0.15
    Log Kow (Exper. database match) =  0.04
       Exper. Ref:  Vera,A et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  170 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.163e+005
       log Kow used: 0.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3e+005 mg/L (20 deg C)
        Exper. Ref:  IARC (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3043e+005 mg/L
    Wat Sol (Exper. database match) =  300000.00
       Exper. Ref:  IARC (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-006  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
   Exper Database: 4.25E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (exp database)
  Log Kaw used:  -4.760  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1811
   Biowin2 (Non-Linear Model)     :   0.1823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  255 Pa (1.91 mm Hg)
  Log Koa (Koawin est  ): 4.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  1.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-007 
       Mackay model           :  9.42E-007 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1183 E-12 cm3/molecule-sec
      Half-Life =     1.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.83
      Log Koc:  1.868 

 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: 0.04 (expkow database)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1294  hours   (53.92 days)
    Half-Life from Model Lake :  1.42E+004  hours   (591.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            25.4         1000       
   Water     52.3            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 617 hr




                    

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