ChemSpider 2D Image | N,N,2-Trimethylpentanamide | C8H17NO

N,N,2-Trimethylpentanamide

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID3675247

More details:






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

N,N,2-Trimethylpentanamid [German] [ACD/IUPAC Name]
N,N,2-Trimethylpentanamide [ACD/IUPAC Name]
N,N,2-Triméthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, N,N,2-trimethyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 200.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 73.6±9.6 °C
Index of Refraction: 1.431
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 148.49
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 148.49
Polar Surface Area: 20 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 165.3±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.223  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5113
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17350 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.220E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4625
   Biowin6 (MITI Non-Linear Model):   0.5284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1640
 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):  27.3 Pa (0.205 mm Hg)
  Log Koa (Koawin est  ): 6.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  9.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-006 
       Mackay model           :  8.78E-006 
       Octanol/air (Koa) model:  7.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2317 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.2
      Log Koc:  2.005 

 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 = 0.383 (BCF = 2.413)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4197  hours   (174.9 days)
    Half-Life from Model Lake : 4.589E+004  hours   (1912 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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           10.6         1000       
   Water     37.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 422 hr




                    

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