ChemSpider 2D Image | N-Isopropyl-2-methylpentanamide | C9H19NO

N-Isopropyl-2-methylpentanamide

  • Molecular FormulaC9H19NO
  • Average mass157.253 Da
  • Monoisotopic mass157.146667 Da
  • ChemSpider ID3818853

More details:

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

N-Isopropyl-2-methylpentanamid [German] [ACD/IUPAC Name]
N-Isopropyl-2-methylpentanamide [ACD/IUPAC Name]
N-Isopropyl-2-méthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, 2-methyl-N-(1-methylethyl)- [ACD/Index Name]
2-methyl-N-(propan-2-yl)pentanamide
2-methyl-N-propan-2-ylpentanamide
2-Methyl-pentanoic acid isopropylamide
349420-01-5 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 232.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 130.3±3.4 °C
    Index of Refraction: 1.428
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.06
    ACD/KOC (pH 5.5): 359.01
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.06
    ACD/KOC (pH 7.4): 359.01
    Polar Surface Area: 29 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 183.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00247  (Modified Grain method)
    Subcooled liquid VP: 0.00607 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1126
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8370.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.539E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3701
   Biowin6 (MITI Non-Linear Model):   0.4034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3298
 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):  0.809 Pa (0.00607 mm Hg)
  Log Koa (Koawin est  ): 7.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  5.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9051 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.4
      Log Koc:  2.386 

 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 = 0.920 (BCF = 8.31)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5480  hours   (228.4 days)
    Half-Life from Model Lake : 5.989E+004  hours   (2496 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.784           11.7         1000       
   Water     27.8            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 490 hr

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