ChemSpider 2D Image | NN-Dimethylpivalamide | C7H15NO

NN-Dimethylpivalamide

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID124463

More details:

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

24331-71-3 [RN]
N,N,2,2-Tetramethylpropanamid [German] [ACD/IUPAC Name]
N,N,2,2-Tetramethylpropanamide [ACD/IUPAC Name]
N,N,2,2-Tétraméthylpropanamide [French] [ACD/IUPAC Name]
N,N,2,2-Tetramethylpropionamide
N,N-Dimethylpivalamide
NN-Dimethylpivalamide
Propanamide, N,N,2,2-tetramethyl- [ACD/Index Name]
[24331-71-3] [RN]
1,3-Dimethyl-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      833 (estimated with error: 83) NIST Spectra mainlib_288719
      1023 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 24331713; 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: 179.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 64.3±9.6 °C
Index of Refraction: 1.428
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.19
ACD/KOC (pH 5.5): 96.99
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 96.99
Polar Surface Area: 20 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 148.5±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.896  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.65e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.232E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5241
   Biowin6 (MITI Non-Linear Model):   0.5443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4639
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  109 Pa (0.814 mm Hg)
  Log Koa (Koawin est  ): 6.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  3.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.98E-007 
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  2.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7064 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.04
      Log Koc:  1.613 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5283  hours   (220.1 days)
    Half-Life from Model Lake : 5.773E+004  hours   (2405 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.664           14.5         1000       
   Water     47.2            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 704 hr

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