ChemSpider 2D Image | 2-Methyl-N-(2-pentanyl)pentanamide | C11H23NO

2-Methyl-N-(2-pentanyl)pentanamide

  • Molecular FormulaC11H23NO
  • Average mass185.306 Da
  • Monoisotopic mass185.177963 Da
  • ChemSpider ID3675396

More details:

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

2-Methyl-N-(2-pentanyl)pentanamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-pentanyl)pentanamide [ACD/IUPAC Name]
2-Méthyl-N-(2-pentanyl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, 2-methyl-N-(1-methylbutyl)- [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: 257.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 150.0±3.4 °C
Index of Refraction: 1.435
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.51
ACD/KOC (pH 5.5): 1319.22
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.51
ACD/KOC (pH 7.4): 1319.22
Polar Surface Area: 29 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 216.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000323  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  120.2
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.552E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.4153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2778
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 8.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  3.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.00249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2964 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  867.5
      Log Koc:  2.938 

 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 = 1.676 (BCF = 47.41)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3364  hours   (140.2 days)
    Half-Life from Model Lake : 3.682E+004  hours   (1534 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.326           9.76         1000       
   Water     18              900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.503           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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