ChemSpider 2D Image | N,N-Dimethylbutanamide | C6H13NO

N,N-Dimethylbutanamide

  • Molecular FormulaC6H13NO
  • Average mass115.174 Da
  • Monoisotopic mass115.099716 Da
  • ChemSpider ID12433

More details:

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

760-79-2 [RN]
Butanamide, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethylbutanamid [German] [ACD/IUPAC Name]
N,N-Dimethylbutanamide [ACD/IUPAC Name]
N,N-Diméthylbutanamide [French] [ACD/IUPAC Name]
N,N-DIMETHYLBUTYRAMIDE
N,N-Dimethylbutyramide, Pract.
NN-Dimethylbutyramide, Pract.
4-04-00-00185 [Beilstein]
BUTANAMIDE,N,N-DIMETHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-36713 [DBID]
BRN 1742172 [DBID]
NSC 54115 [DBID]
NSC54115 [DBID]
ZINC01684991 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05556
  • Gas Chromatography

    • Retention Index (Kovats):

      819 (estimated with error: 83) NIST Spectra mainlib_135253
      978 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 760792; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 186.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 69.3±9.6 °C
Index of Refraction: 1.423
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.52
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.52
Polar Surface Area: 20 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 131.9±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.721  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.929e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -5.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.7318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0815
 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):  87.5 Pa (0.656 mm Hg)
  Log Koa (Koawin est  ): 5.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7867 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.19
      Log Koc:  1.521 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6615  hours   (275.6 days)
    Half-Life from Model Lake : 7.226E+004  hours   (3011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.911           12.4         1000       
   Water     42.7            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 418 hr

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