ChemSpider 2D Image | NITROSOMORPHOLINE | C4H8N2O2

NITROSOMORPHOLINE

  • Molecular FormulaC4H8N2O2
  • Average mass116.118 Da
  • Monoisotopic mass116.058578 Da
  • ChemSpider ID5823

More details:



Featured data source



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

4-Nitrosomorpholin [German] [ACD/IUPAC Name]
4-Nitrosomorpholine [ACD/IUPAC Name]
4-Nitrosomorpholine [French] [ACD/IUPAC Name]
59-89-2 [RN]
Molsidomine impurity B
Morpholine, 4-nitroso- [ACD/Index Name]
NITROSOMORPHOLINE
N-Nitrosomorpholin [German]
T6N DOTJ ANO [WLN]
More...

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

3L25FO7FN7 [DBID]
AIDS018950 [DBID]
AIDS-018950 [DBID]
BRN 0112139 [DBID]
CCRIS 473 [DBID]
HSDB 4308 [DBID]
N7382_SIGMA [DBID]
NCI-C02164 [DBID]
NSC 139 [DBID]
NSC139 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystals or gold liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but light-sensitive. Combustible. Incompatible with strong oxidizing agents.Refrigerate, store in the dark. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 282 mg kg-1, IPR-RAT LD50 282 mg kg-1, SCU-RAT LD50 170 mg kg-1, IVN-RAT LD50 98 mg kg-1, ORL-HAM LD50 956 mg kg-1, SCU-HAM LD50 490 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Handle as a possible carcinogen. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. ChEBI CHEBI:76326, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76326
  • Gas Chromatography
    • Retention Index (Kovats):

      1156 (estimated with error: 89) NIST Spectra mainlib_291320, replib_20381, replib_1984
    • Retention Index (Lee):

      175.79 (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: 59892; 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
      177.39 (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: 59892; 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):

      1810.5 (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: 59892; 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: 1.3±0.1 g/cm3
Boiling Point: 226.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 90.5±20.4 °C
Index of Refraction: 1.547
Molar Refractivity: 27.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.33
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.33
Polar Surface Area: 42 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 87.3±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) =  -0.43
    Log Kow (Exper. database match) =  -0.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.145 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.462e+005
       log Kow used: -0.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       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 :   1.41E-008  atm-m3/mole
   Group Method:   2.13E-010  atm-m3/mole
   Exper Database: 2.45E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.316E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (exp database)
  Log Kaw used:  -5.999  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1796
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 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):  19.3 Pa (0.145 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-006 
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8190 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.9
      Log Koc:  1.201 

 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: -0.44 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.575E+004  hours   (1073 days)
    Half-Life from Model Lake :  2.81E+005  hours   (1.171E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.159           3.43         1000       
   Water     50.6            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 703 hr




                    

Click to predict properties on the Chemicalize site






Advertisement