ChemSpider 2D Image | N-Isobutylpropanamide | C7H15NO

N-Isobutylpropanamide

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID308328

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

N-Isobutylpropanamid [German] [ACD/IUPAC Name]
N-Isobutylpropanamide [ACD/IUPAC Name]
N-Isobutylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-methylpropyl)- [ACD/Index Name]
5827-75-8 [RN]
CS-11986
MFCD01345651
N-(2-methylpropyl)propanamide
N-Isobutylpropionamide
N-Isobutylpropionamide?
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_003731 [DBID]
NSC406183 [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: 217.1±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.3±3.0 kJ/mol
    Flash Point: 116.4±3.4 °C
    Index of Refraction: 1.420
    Molar Refractivity: 38.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.96
    ACD/KOC (pH 5.5): 93.30
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.96
    ACD/KOC (pH 7.4): 93.30
    Polar Surface Area: 29 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 26.4±3.0 dyne/cm
    Molar Volume: 150.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  8839
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -5.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8962
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.6222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0844
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 6.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  9.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1618 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.83
      Log Koc:  1.902 

 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 = 0.220 (BCF = 1.659)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8723  hours   (363.5 days)
    Half-Life from Model Lake : 9.526E+004  hours   (3969 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.906           18.1         1000       
   Water     37              360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 473 hr

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