ChemSpider 2D Image | N-Nitrosodiethylamine | C4H10N2O

N-Nitrosodiethylamine

  • Molecular FormulaC4H10N2O
  • Average mass102.135 Da
  • Monoisotopic mass102.079315 Da
  • ChemSpider ID5708

More details:



Featured data source



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

200-226-1 [EINECS]
3IQ78TTX1A
55-18-5 [RN]
DENA
Diethylnitrosamine
Ethanamine, N-ethyl-N-nitroso- [ACD/Index Name]
IA3500000
MFCD00013890
N-Ethyl-N-nitrosoethanamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442687_SUPELCO [DBID]
73861_FLUKA [DBID]
AI3-62031 [DBID]
BRN 1744991 [DBID]
C14422 [DBID]
CCRIS 239 [DBID]
CHEBI:34873 [DBID]
HSDB 4001 [DBID]
N0258_SIGMA [DBID]
N0756_SIGMA [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but light sensitive. Combustible. Incompatible with strong oxidizing agents,reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 280 mg kg-1, IPR-RAT LD50 216 mg kg-1, IVN-RAT LD50 280 mg kg-1, ORL-GPG LD50 250 mg kg-1, SCU-HAM LD50 246 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A nitrosamine that is <element>N</element>-ethylethanamine substituted by a nitroso group at the <element>N</element>-atom. ChEBI CHEBI:34873
  • Gas Chromatography
    • Retention Index (Kovats):

      877 (estimated with error: 83) NIST Spectra mainlib_341340, replib_1225, replib_53405, replib_231163
    • Retention Index (Lee):

      139.17 (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: 55185; 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
      144.23 (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: 55185; 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):

      876 (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: 55185; 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
      881 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 55185; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130.) NIST Spectra nist ri
      1405 (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: 55185; 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: 0.9±0.1 g/cm3
Boiling Point: 173.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 59.0±18.7 °C
Index of Refraction: 1.442
Molar Refractivity: 28.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 44.07
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.07
Polar Surface Area: 33 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 30.8±7.0 dyne/cm
Molar Volume: 107.5±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) =  0.34
    Log Kow (Exper. database match) =  0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  176.9 deg C
    VP  (exp database):  8.60E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.484e+004
       log Kow used: 0.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.06e+005 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1123e+005 mg/L
    Wat Sol (Exper. database match) =  106000.00
       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 :   3.63E-006  atm-m3/mole
   Group Method:   1.73E-006  atm-m3/mole
   Exper Database: 3.63E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (exp database)
  Log Kaw used:  -3.829  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1744
   Biowin2 (Non-Linear Model)     :   0.1544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  115 Pa (0.86 mm Hg)
  Log Koa (Koawin est  ): 4.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-008 
       Octanol/air (Koa) model:  5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.45E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7070 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.7
      Log Koc:  2.154 

 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: 0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  3.63E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        164  hours   (6.835 days)
    Half-Life from Model Lake :       1874  hours   (78.09 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             14.5         1000       
   Water     52.9            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 553 hr




                    

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