ChemSpider 2D Image | 2-[Methyl(nitroso)amino]ethanol | C3H8N2O2

2-[Methyl(nitroso)amino]ethanol

  • Molecular FormulaC3H8N2O2
  • Average mass104.108 Da
  • Monoisotopic mass104.058578 Da
  • ChemSpider ID31031

More details:






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

N-Methyl-N-nitrosoethanolamine
2-[Methyl(nitroso)amino]ethanol [ACD/IUPAC Name]
2-[Methyl(nitroso)amino]ethanol [German] [ACD/IUPAC Name]
2-[Méthyl(nitroso)amino]éthanol [French] [ACD/IUPAC Name]
26921-68-6 [RN]
Ethanol, 2-(methylnitrosoamino)- [ACD/Index Name]
2-(Methylnitrosoamino)ethanol
Benzyl 3-hydroxypyrrolidine-1-carboxylate
Ethanol, 2-(methylnitrosamino)- (6CI,7CI,8CI)
http:////www.amadischem.com/proen/502184/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1852356 [DBID]
NSC 124414 [DBID]
NSC124414 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2167.1 (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: 26921686; 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: 1.2±0.1 g/cm3
Boiling Point: 277.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.9±6.0 kJ/mol
Flash Point: 121.4±22.6 °C
Index of Refraction: 1.468
Molar Refractivity: 24.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.43
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.43
Polar Surface Area: 53 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 89.6±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):  249.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00331  (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: -1.16 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-011  atm-m3/mole
   Group Method:   1.65E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -8.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3322
   Biowin2 (Non-Linear Model)     :   0.3519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4583
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9413
 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):  0.428 Pa (0.00321 mm Hg)
  Log Koa (Koawin est  ): 7.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-006 
       Octanol/air (Koa) model:  4.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000253 
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.000333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1097 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.119
      Log Koc:  0.615 

 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:  1.65E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.621E+007  hours   (1.509E+006 days)
    Half-Life from Model Lake :  3.95E+008  hours   (1.646E+007 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       0.000231        15.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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