ChemSpider 2D Image | N-Methylformamide | C2H5NO

N-Methylformamide

  • Molecular FormulaC2H5NO
  • Average mass59.067 Da
  • Monoisotopic mass59.037113 Da
  • ChemSpider ID28994

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METHYLFORMAMIDE
4-04-00-00170 [Beilstein]
4-04-00-00170 (Beilstein Handbook Reference) [Beilstein]
Formamide, N-methyl- [ACD/Index Name]
Formamide, N-methyl- (8CI 9CI)
N-Methylformamid [German] [ACD/IUPAC Name]
N-Methylformamide [ACD/IUPAC Name]
N-Méthylformamide [French] [ACD/IUPAC Name]
(E)-methylimidoformic acid
(Z)-methylimidoformic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

473936_ALDRICH [DBID]
AI3-26076 [DBID]
AIDS159807 [DBID]
AIDS-159807 [DBID]
BRN 1098352 [DBID]
C11489 [DBID]
EK 7011 [DBID]
HSDB 100 [DBID]
M2769_SIGMA [DBID]
NCI60_002574 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-45 Alfa Aesar L03908
      61-21 Alfa Aesar L03908
      Danger Alfa Aesar L03908
      H360D-H312 Alfa Aesar L03908
      P280-P281-P312-P363-P405-P501a Alfa Aesar L03908
      TOXIC Alfa Aesar L03908
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar L03908
  • Gas Chromatography
    • Retention Index (Kovats):

      607 (estimated with error: 89) NIST Spectra mainlib_143
      793 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 123397; 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):

      722 (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: 123397; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 118.6±23.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±6.0 kJ/mol
Flash Point: 41.3±11.9 °C
Index of Refraction: 1.393
Molar Refractivity: 15.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.30
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.40
Polar Surface Area: 33 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 64.8±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) =  -1.14
    Log Kow (Exper. database match) =  -0.97
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.37  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3.8 deg C
    BP  (exp database):  199.5 deg C
    VP  (exp database):  2.53E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.241e+005
       log Kow used: -0.97 (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) =  1e+006 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 :   3.36E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.97E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.112E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (exp database)
  Log Kaw used:  -6.094  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.124
      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):  33.7 Pa (0.253 mm Hg)
  Log Koa (Koawin est  ): 5.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-008 
       Octanol/air (Koa) model:  3.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-006 
       Mackay model           :  7.11E-006 
       Octanol/air (Koa) model:  2.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7648 E-12 cm3/molecule-sec
      Half-Life =     1.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.076
      Log Koc:  0.317 

 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: -0.97 (expkow database)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.284E+004  hours   (951.8 days)
    Half-Life from Model Lake : 2.493E+005  hours   (1.039E+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       0.416           37.9         1000       
   Water     39.9            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 538 hr




                    

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