ChemSpider 2D Image | Methyl acetamide | C3H7NO

Methyl acetamide

  • Molecular FormulaC3H7NO
  • Average mass73.094 Da
  • Monoisotopic mass73.052765 Da
  • ChemSpider ID6334

More details:



Featured data source



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

201-182-6 [EINECS]
79-16-3 [RN]
Acetamide, N-methyl- [ACD/Index Name]
Methyl acetamide
N-Acetylmethylamine
N-Methylacetamid [German] [ACD/IUPAC Name]
N-Methylacetamide [ACD/IUPAC Name]
N-Methyl-acetamide
N-Méthylacétamide [French] [ACD/IUPAC Name]
N-Monomethylacetamide
More...

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

V0T777481M [DBID]
65430_FLUKA [DBID]
AI3-18019 [DBID]
HSDB 94 [DBID]
M26305_ALDRICH [DBID]
NSC 747 [DBID]
NSC747 [DBID]
UNII:V0T777481M [DBID]
UNII-V0T777481M [DBID]
X 44 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid or solid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 5000 mg kg-1, IPR-RAT LD50 2750 mg kg-1, SCU-RAT LD50 3600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      53-45 Alfa Aesar A17928
      61 Alfa Aesar A17928
      Danger Alfa Aesar A17928
      Danger Biosynth W-104266
      GHS08 Biosynth W-104266
      H360 Biosynth W-104266
      H360 Wikidata Q12871952
      H360D Alfa Aesar A17928
      Harmful/Irritant/Store under Argon SynQuest 4148-1-14, 77893
      P201; P308+P313 Biosynth W-104266
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar A17928
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A17928
    • Chemical Class:

      A monocarboxylic acid amide that is the <element>N</element>-methyl derivative of acetamide. ChEBI CHEBI:87321
  • Gas Chromatography
    • Retention Index (Kovats):

      720 (estimated with error: 83) NIST Spectra mainlib_230310, replib_316, replib_118729
      857 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 79163; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      825 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 79163; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      1623 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 79163; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 79163; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri
      1648 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 79163; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 206.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.383
Molar Refractivity: 19.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.50
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.50
Polar Surface Area: 29 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 84.0±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) =  -0.70
    Log Kow (Exper. database match) =  -1.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.242  (Modified Grain method)
    MP  (exp database):  28 deg C
    BP  (exp database):  205 deg C
    VP  (exp database):  4.40E-01 mm Hg at 23 deg C
    Subcooled liquid VP: 0.471 mm Hg (23 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.23E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (exp database)
  Log Kaw used:  -5.762  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9229
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.7925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  62.8 Pa (0.471 mm Hg)
  Log Koa (Koawin est  ): 4.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-008 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1596 E-12 cm3/molecule-sec
      Half-Life =     1.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.856
      Log Koc:  0.895 

 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: -1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  4.23E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.183E+004  hours   (493.1 days)
    Half-Life from Model Lake : 1.292E+005  hours   (5382 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       0.82            49.4         1000       
   Water     40.6            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 514 hr




                    

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