ChemSpider 2D Image | N-Butyl-2-ethylhexanamide | C12H25NO


  • Molecular FormulaC12H25NO
  • Average mass199.333 Da
  • Monoisotopic mass199.193619 Da
  • ChemSpider ID22490

More details:

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

Hexanamide, N-butyl-2-ethyl- [ACD/Index Name]
N-Butyl-2-ethylhexanamid [German] [ACD/IUPAC Name]
N-Butyl-2-ethylhexanamide [ACD/IUPAC Name]
N-Butyl-2-éthylhexanamide [French] [ACD/IUPAC Name]
4-04-00-00571 [Beilstein]
7472-55-1 [RN]

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

BRN 1765676 [DBID]
NSC 401970 [DBID]
NSC401970 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 163.5±3.4 °C
Index of Refraction: 1.439
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.38
ACD/KOC (pH 5.5): 1649.81
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.38
ACD/KOC (pH 7.4): 1649.82
Polar Surface Area: 29 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 232.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000389 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):  33.66
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -4.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3011  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3037  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.6506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5899
 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):  0.0519 Pa (0.000389 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-005 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1600 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1909
      Log Koc:  3.281 

 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 = 2.111 (BCF = 129)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2626  hours   (109.4 days)
    Half-Life from Model Lake : 2.876E+004  hours   (1198 days)

 Removal In Wastewater Treatment:
    Total removal:              16.93  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.24            9.81         1000       
   Water     25.9            208          1000       
   Soil      71.8            416          1000       
   Sediment  1.04            1.87e+003    0          
     Persistence Time: 301 hr


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