ChemSpider 2D Image | N-(2-Ethylhexyl)-2-(4-isobutylphenyl)propanamide | C21H35NO

N-(2-Ethylhexyl)-2-(4-isobutylphenyl)propanamide

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID10015793

More details:

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

Benzeneacetamide, N-(2-ethylhexyl)-α-methyl-4-(2-methylpropyl)- [ACD/Index Name]
N-(2-Ethylhexyl)-2-(4-isobutylphenyl)propanamid [German] [ACD/IUPAC Name]
N-(2-Ethylhexyl)-2-(4-isobutylphenyl)propanamide [ACD/IUPAC Name]
N-(2-Éthylhexyl)-2-(4-isobutylphényl)propanamide [French] [ACD/IUPAC Name]
825606-95-9 [RN]
AGN-PC-00H9JS
MCULE-1441056640
MolPort-002-840-801
N-(2-ethylhexyl)-2-[4-(2-methylpropyl)phenyl]propanamide

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

AO-548/43179447 [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: 462.2±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 286.9±7.8 °C
    Index of Refraction: 1.492
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16822.38
    ACD/KOC (pH 5.5): 36853.34
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16822.39
    ACD/KOC (pH 7.4): 36853.38
    Polar Surface Area: 29 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 344.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.01698
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.891E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -5.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0243
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0094
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2340
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9639 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.33E+005
      Log Koc:  5.522 

 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 = 4.490 (BCF = 3.092e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+004  hours   (880 days)
    Half-Life from Model Lake : 2.306E+005  hours   (9607 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.0761          8.29         1000       
   Water     2.2             900          1000       
   Soil      34.1            1.8e+003     1000       
   Sediment  63.6            8.1e+003     0          
     Persistence Time: 3.24e+003 hr

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