ChemSpider 2D Image | N-Methylmorpholine | C5H11NO

N-Methylmorpholine

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID7684

More details:






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

109-02-4 [RN]
11P91ANU5X
203-640-0 [EINECS]
4-Methylmorfolin [Czech]
4-Methylmorpholin [German] [ACD/IUPAC Name]
4-Methylmorpholine [ACD/IUPAC Name]
4-Méthylmorpholine [French] [ACD/IUPAC Name]
MFCD00006175 [MDL number]
Morpholine, 4-methyl- [ACD/Index Name]
Morpholine, N-methyl-
More...

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

407704_ALDRICH [DBID]
67869_FLUKA [DBID]
AI3-24289 [DBID]
AIDS230599 [DBID]
AIDS-230599 [DBID]
CCRIS 6691 [DBID]
M56557_SIAL [DBID]
NSC 9382 [DBID]
NSC9382 [DBID]
TL8000290 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-20/21/22-34 Alfa Aesar A12158
      3 Alfa Aesar A12158
      9-16-26-36/37/39-45-60 Alfa Aesar A12158
      Danger Alfa Aesar A12158
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12158
      H225-H314-H302-H312-H332 Alfa Aesar A12158
      Highly Flammable/Corrosive/Harmful/Air Sensitive/Store under Argon SynQuest 4H44-1-03, 77815
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12158
      R11,R22,R34 SynQuest 4H44-1-03
      S9,S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 4H44-1-03
  • Gas Chromatography
    • Retention Index (Kovats):

      822 (estimated with error: 89) NIST Spectra mainlib_1154, replib_228987, replib_288431
      788 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 109024; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      787 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 180 C; Start time: 3 min; CAS no: 109024; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 23(9), 1999, 20-22.) NIST Spectra nist ri
      1080 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.30 mm; Column length: 39 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; CAS no: 109024; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Normal alkane RI; Authors: Liardon, R.; Ledermann, S., volatile components of fermented soya hydrolysate. II. Composition of basic fraction, Z. Lebensm. Unters. Forsch., 170(3), 1980, 208-213.) 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: 114.1±15.0 °C at 760 mmHg
Vapour Pressure: 20.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 23.9±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.04
Polar Surface Area: 12 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 108.6±3.0 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) =  -0.35
    Log Kow (Exper. database match) =  -0.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  116 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  BROWN,ES ET AL (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BROWN,ES ET AL (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-007  atm-m3/mole
   Group Method:   2.28E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (exp database)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1468
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4072
   Biowin6 (MITI Non-Linear Model):   0.4072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0556
 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):  2.33E+003 Pa (17.5 mm Hg)
  Log Koa (Koawin est  ): 4.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-009 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-008 
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0838 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.183
      Log Koc:  0.791 

 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: -0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.583E+004  hours   (1076 days)
    Half-Life from Model Lake : 2.818E+005  hours   (1.174E+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       0.105           1.81         1000       
   Water     51.5            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 662 hr




                    

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