ChemSpider 2D Image | 2-Methyl-N-pentylbutanamide | C10H21NO

2-Methyl-N-pentylbutanamide

  • Molecular FormulaC10H21NO
  • Average mass171.280 Da
  • Monoisotopic mass171.162308 Da
  • ChemSpider ID3820092

More details:






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

2-Methyl-N-pentylbutanamid [German] [ACD/IUPAC Name]
2-Methyl-N-pentylbutanamide [ACD/IUPAC Name]
2-Méthyl-N-pentylbutanamide [French] [ACD/IUPAC Name]
Butanamide, 2-methyl-N-pentyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 251.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 144.7±3.4 °C
Index of Refraction: 1.433
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.32
ACD/KOC (pH 5.5): 745.55
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.32
ACD/KOC (pH 7.4): 745.55
Polar Surface Area: 29 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 199.9±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000447  (Modified Grain method)
    Subcooled liquid VP: 0.00167 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):  319.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1579.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -5.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0648  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5268
   Biowin6 (MITI Non-Linear Model):   0.6394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3241
 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):  0.223 Pa (0.00167 mm Hg)
  Log Koa (Koawin est  ): 7.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000486 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4823 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.6
      Log Koc:  2.729 

 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 = 1.354 (BCF = 22.61)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4306  hours   (179.4 days)
    Half-Life from Model Lake : 4.709E+004  hours   (1962 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.821           12.5         1000       
   Water     24.2            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 509 hr




                    

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