ChemSpider 2D Image | N-(2,6-Diethylphenyl)-2-ethylhexanamide | C18H29NO

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

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID4235616

More details:

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

Hexanamide, N-(2,6-diethylphenyl)-2-ethyl- [ACD/Index Name]
N-(2,6-Diethylphenyl)-2-ethylhexanamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-2-ethylhexanamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-2-éthylhexanamide [French] [ACD/IUPAC Name]
(2R)-N-(2,6-Diethylphenyl)-2-ethylhexanamide [ACD/IUPAC Name]
(2S)-N-(2,6-Diethylphenyl)-2-ethylhexanamide [ACD/IUPAC Name]
2-Ethyl-hexanoic acid (2,6-diethyl-phenyl)-amide
362609-74-3 [RN]
AC1NMWJP
AGN-PC-0K8RIB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12096031 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 415.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 256.3±10.6 °C
    Index of Refraction: 1.520
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3530.91
    ACD/KOC (pH 5.5): 12054.60
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3531.44
    ACD/KOC (pH 7.4): 12056.40
    Polar Surface Area: 29 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 287.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-007  (Modified Grain method)
    Subcooled liquid VP: 3.59E-006 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):  1.058
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -5.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0443
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9596
 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):  0.000479 Pa (3.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00627 
       Octanol/air (Koa) model:  0.00705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8530 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.506E+004
      Log Koc:  4.178 

 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 = 3.093 (BCF = 1238)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+004  hours   (558.5 days)
    Half-Life from Model Lake : 1.464E+005  hours   (6099 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.155           7.58         1000       
   Water     11              900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  21.6            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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