ChemSpider 2D Image | N,N-Dimethylacetamide | C4H9NO

N,N-Dimethylacetamide

  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID29107

More details:



Featured data source



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

N,N-Dimethylacetamide [ACD/IUPAC Name]
127-19-5 [RN]
Acetamide, N,N-dimethyl- [ACD/Index Name]
Acetic Acid Dimethylamide
Acetic acid N,N-dimethylamide
Dimethylacetamide [Wiki]
Dimethylamid kyseliny octove [Czech]
DMAc
Ethanoic acid N,N-dimethylamide
N,N-Dimethyl acetamide
More...

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

154806_ALDRICH [DBID]
17308_FLUKA [DBID]
270555_ALDRICH [DBID]
271012_ALDRICH [DBID]
38839_FLUKA [DBID]
38840_FLUKA [DBID]
522414_ALDRICH [DBID]
72336_FLUKA [DBID]
AI3-15276 [DBID]
CBC 510337 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a weak, ammonia- or fish-like odor. NIOSH AB7700000
      colourless liquid with a faint ammonia odour Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 5090 mg kg-1, IPR-RAT LD50 2750 mg kg-1, ORL-MUS LD50 4260 mg kg-1, IVN-MUS LD50 3020 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      53-45 Alfa Aesar 22916, 44913, A10924
      61-20/21 Alfa Aesar 22916, 44913, A10924
      Danger Alfa Aesar 22916, 44913, A10924
      Danger Biosynth W-108388
      Flammable/keep cold/Irritant/Toxic/harmful SynQuest 4148-1-08, 75292
      GHS07; GHS08 Biosynth W-108388
      H312; H332; H360 Biosynth W-108388
      H360D-H312-H332 Alfa Aesar 22916, 44913, A10924
      P201; P280; P308+P313 Biosynth W-108388
      P261-P280-P281-P304+P340-P405-P501a Alfa Aesar 22916, 44913, A10924
      R18,R23,R21,R36/37/38,R61,R62 SynQuest 4148-1-08, 75292
      S13,S23,S24/25,S26,S28,S33,S36/37/39,S45 SynQuest 4148-1-08, 75292
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar 22916, A10924
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar 22916
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AB7700000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AB7700000
    • Symptoms:

      Irritation skin; jaundice, liver damage; depression, drowsiness, hallucinations, delusions NIOSH AB7700000
    • Target Organs:

      Skin, liver, central nervous system NIOSH AB7700000
    • Incompatibility:

      Carbon tetrachloride, other halogenated compounds when in contact with iron, oxidizers NIOSH AB7700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Quick drench NIOSH AB7700000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (35 mg/m 3 ) [skin] OSHA PEL : TWA 10 ppm (35 mg/m 3 ) [skin] NIOSH AB7700000
  • Gas Chromatography
    • Retention Index (Kovats):

      620 (estimated with error: 83) NIST Spectra mainlib_291288, replib_19455, replib_164020, replib_227689, replib_379738
      820 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 127195; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      833 (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: 127195; 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
      835 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 127195; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      840 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 127195; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kuznetsova, L.M., Logic Criteria on Prediction of Gas Chromatographic Retention Indices from Physico-Chemical Properties of Organic Compounds, Dokl. Akad. Nauk SSSR, 315(4), 1990, 881-885, In original 881-885.) NIST Spectra nist ri
      883 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 127195; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
      1437 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; CAS no: 127195; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      833.3 (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: 127195; 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
      1414 (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; CAS no: 127195; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri
      1409 (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: 127195; 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: 166.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.407
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.08
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.08
Polar Surface Area: 20 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 98.9±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) =  -0.49
    Log Kow (Exper. database match) =  -0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20 deg C
    BP  (exp database):  165 deg C
    VP  (exp database):  2.00E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.747e+005
       log Kow used: -0.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.856e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.31E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.949E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (exp database)
  Log Kaw used:  -6.271  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.501
      Log Koa (experimental database):  5.330

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9162
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9275  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5808
   Biowin6 (MITI Non-Linear Model):   0.7221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0295
 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):  267 Pa (2 mm Hg)
  Log Koa (Exp database): 5.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  5.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-007 
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  4.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2172 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.314
      Log Koc:  0.969 

 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: -0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.172E+004  hours   (1738 days)
    Half-Life from Model Lake : 4.552E+005  hours   (1.897E+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       0.272           18.9         1000       
   Water     40              360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 534 hr




                    

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