ChemSpider 2D Image | Acetamide | C2H5NO

Acetamide

  • Molecular FormulaC2H5NO
  • Average mass59.067 Da
  • Monoisotopic mass59.037113 Da
  • ChemSpider ID173

More details:



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

60-35-5 [RN]
Acetamid [German] [ACD/IUPAC Name]
Acetamide [ACD/IUPAC Name] [Wiki]
Acétamide [French] [ACD/IUPAC Name]
Ethanamide
formamide, methyl-
methanimidic acid, methyl- [ACD/Index Name]
Methylcarbylamine
METHYLFORMAMIDE
monomethylformamide
More...

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

00160_FLUKA [DBID]
150703_ALDRICH [DBID]
75434_FLUKA [DBID]
A0500_SIAL [DBID]
AI3-02060 [DBID]
AI3-03314 [DBID]
BRN 0385636 [DBID]
BRN 1071207 [DBID]
C00466 [DBID]
C01769 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless deliquescent crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids,strong oxidizing agents, strong bases. Deliquescent. Triboluminescent. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7000 mg kg-1, SCU-MUS LD50 8300 mg kg-1, IPR-MUS LD50 10000 mg kg-1, SCU-RAT LD50 10 mg kg-1, IPR-RAT LD50 10300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37 Alfa Aesar A12589
      40 Alfa Aesar A12589
      H351 Alfa Aesar A12589
      Harmful SynQuest 4148-1-04
      IRRITANT Matrix Scientific 095374
      P280h Alfa Aesar A12589
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12589
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12589
      Xn Abblis Chemicals AB1002187
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 83) NIST Spectra mainlib_291227, replib_18975, replib_228475
    • Retention Index (Normal Alkane):

      764 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 260 C; CAS no: 60355; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Wang, M.; Ho, C.-T., Volatile compounds generated from thermal degradation of N-acetylglucosamine, J. Agric. Food Chem., 46, 1998, 3207-3209.) NIST Spectra nist ri
      1738 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 60355; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      1763 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 60355; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri
      1763.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 60355; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri
      1764 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 160 C; Start time: 8 min; CAS no: 60355; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Wong, J.M.; Bernhard, R.A., Effect of nitrogen source on pyrazine formation, J. Agric. Food Chem., 36(1), 1988, 123-129.) NIST Spectra nist ri
    • Retention Index (Linear):

      719.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; Start time: 12.5 min; CAS no: 60355; Active phase: SPB-Sulfur; Phase thickness: 4 um; Data type: Linear RI; Authors: de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Jones, P.R.H.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Gas chromatography-mass spectrometry analyses of volatile organic compounds from potato tubers inoculated with Phytophthora infestans or Fusarium coeruleum, Plant Pathol., 50, 2001, 489-496.) NIST Spectra nist ri
      1775 (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: 60355; 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
      1788 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) => 2C/min =>70C => 4C/min => 210C; CAS no: 60355; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 78.4±23.0 °C at 760 mmHg
Vapour Pressure: 62.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.2±6.0 kJ/mol
Flash Point: 1.2±22.6 °C
Index of Refraction: 1.418
Molar Refractivity: 14.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 56.9±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
    Log Kow (Exper. database match) =  -1.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0323  (Modified Grain method)
    MP  (exp database):  81 deg C
    BP  (exp database):  222 deg C
    VP  (exp database):  4.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.143 mm Hg (25 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: -1.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.25e+006 mg/L (25 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) =  2250000.00
       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 :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.41E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (exp database)
  Log Kaw used:  -6.744  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9296
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6635
   Biowin6 (MITI Non-Linear Model):   0.8489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 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):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 5.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  7.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  5.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1020 E-12 cm3/molecule-sec
      Half-Life =     5.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.412
      Log Koc:  0.733 

 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: -1.26 (expkow database)

 Volatilization from Water:
    Henry LC:  4.41E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  1.02E+005  hours   (4252 days)
    Half-Life from Model Lake : 1.113E+006  hours   (4.638E+004 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       0.103           122          1000       
   Water     39.1            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr




                    

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