ChemSpider 2D Image | 2-Methylbutanamide | C5H11NO

2-Methylbutanamide

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID88254

More details:

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

1113-57-1 [RN]
2-Methylbutanamid [German] [ACD/IUPAC Name]
2-Methylbutanamide [ACD/IUPAC Name]
2-Méthylbutanamide [French] [ACD/IUPAC Name]
Butanamide, 2-methyl- [ACD/Index Name]
Methyl butyric acid amide
(R)-2-Methylbutanamide
1123-00-8 [RN]
2-methyl- (2R)-butanamide
2-methylbutyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC38764 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 232.0±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: 94.1±18.4 °C
    Index of Refraction: 1.426
    Molar Refractivity: 28.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.69
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.69
    Polar Surface Area: 43 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 112.2±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0656  (Modified Grain method)
    Subcooled liquid VP: 0.0952 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):  7.271e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8582e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9095
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5374
   Biowin6 (MITI Non-Linear Model):   0.7027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0308
 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):  12.7 Pa (0.0952 mm Hg)
  Log Koa (Koawin est  ): 6.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  3.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.54E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  3.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1299 E-12 cm3/molecule-sec
      Half-Life =     1.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.89
      Log Koc:  1.504 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+004  hours   (936.5 days)
    Half-Life from Model Lake : 2.453E+005  hours   (1.022E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.517           31.6         1000       
   Water     39.5            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 527 hr

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