ChemSpider 2D Image | N-(2,6-Diethylphenyl)-2-ethylbutanamide | C16H25NO

N-(2,6-Diethylphenyl)-2-ethylbutanamide

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID734729

More details:






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

Butanamide, N-(2,6-diethylphenyl)-2-ethyl- [ACD/Index Name]
N-(2,6-Diethylphenyl)-2-ethylbutanamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-2-ethylbutanamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-2-éthylbutanamide [French] [ACD/IUPAC Name]
444997-93-7 [RN]
AC1LHNSI
AGN-PC-0JWUWM
AKOS003287964
MCULE-9432171052
MFCD02606087
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40641851 [DBID]
ZINC00370714 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 237.6±9.8 °C
Index of Refraction: 1.526
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 471.43
ACD/KOC (pH 5.5): 2852.46
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 471.51
ACD/KOC (pH 7.4): 2852.89
Polar Surface Area: 29 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 254.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  10.49
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9493
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6938
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.0925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4534 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4428
      Log Koc:  3.646 

 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 = 2.336 (BCF = 217)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+004  hours   (933.6 days)
    Half-Life from Model Lake : 2.446E+005  hours   (1.019E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.156           8.43         1000       
   Water     14              900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  2.86            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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