ChemSpider 2D Image | N,N-Dimethylpropanamide | C5H11NO

N,N-Dimethylpropanamide

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID12425

More details:






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

212-064-9 [EINECS]
758-96-3 [RN]
MFCD00009301 [MDL number]
N,N-Dimethylpropanamid [German] [ACD/IUPAC Name]
N,N-Dimethylpropanamide [ACD/IUPAC Name]
N,N-Diméthylpropanamide [French] [ACD/IUPAC Name]
N,N-Dimethylpropionamide
Propanamide, N,N-dimethyl- [ACD/Index Name]
Propionamide, N,N-dimethyl-
4-04-00-00184 [Beilstein]
More...

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

UE3810000 [DBID]
252875_ALDRICH [DBID]
AI3-36614 [DBID]
BRN 1740719 [DBID]
ZINC00407117 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Flammable. Incompatible with strongoxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 875 mg kg-1, IVN-MUS LD50 820 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      23-26-37-60 Alfa Aesar H64850
      36/37/38 Alfa Aesar H64850
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      719 (estimated with error: 83) NIST Spectra mainlib_133441, replib_230683, replib_73381
      854 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 758963; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Ciszkowski, K.; Osek, J., Amidines. XXVI. Retention indices of N1,N1-dimethylpropionamidines, isobutyramidines, pivalamidines and phenylacetamidines on a non-polar column, J. Chromatogr., 362, 1986, 383-389.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      878 (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: 758963; 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
    • Retention Index (Linear):

      1454 (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: 758963; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 176.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 29.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.13
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.13
Polar Surface Area: 20 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 115.4±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) =  0.01
    Log Kow (Exper. database match) =  -0.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  174.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.441e+005
       log Kow used: -0.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9857e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (exp database)
  Log Kaw used:  -5.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9095
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5885
   Biowin6 (MITI Non-Linear Model):   0.7270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  152 Pa (1.14 mm Hg)
  Log Koa (Koawin est  ): 5.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-008 
       Octanol/air (Koa) model:  6.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-007 
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  5.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3461 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18
      Log Koc:  1.255 

 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: -0.11 (expkow database)

 Volatilization from Water:
    Henry LC:  7.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8225  hours   (342.7 days)
    Half-Life from Model Lake : 8.981E+004  hours   (3742 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       0.815           12.4         1000       
   Water     43.3            360          1000       
   Soil      55.8            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 427 hr




                    

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