ChemSpider 2D Image | N-Ethyl-2-(4-isopropylphenoxy)-N-phenylacetamide | C19H23NO2

N-Ethyl-2-(4-isopropylphenoxy)-N-phenylacetamide

  • Molecular FormulaC19H23NO2
  • Average mass297.391 Da
  • Monoisotopic mass297.172882 Da
  • ChemSpider ID839253

More details:

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

Acetamide, N-ethyl-2-[4-(1-methylethyl)phenoxy]-N-phenyl- [ACD/Index Name]
N-Ethyl-2-(4-isopropylphenoxy)-N-phenylacetamid [German] [ACD/IUPAC Name]
N-Ethyl-2-(4-isopropylphenoxy)-N-phenylacetamide [ACD/IUPAC Name]
N-Éthyl-2-(4-isopropylphénoxy)-N-phénylacétamide [French] [ACD/IUPAC Name]
651018-84-7 [RN]
AC1LJ62B
AGN-PC-0JYPSS
AKOS000496544
ARONIS007013
MCULE-1925467529
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42138503 [DBID]
ZINC00587184 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 428.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.8±26.8 °C
    Index of Refraction: 1.568
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 444.95
    ACD/KOC (pH 5.5): 2736.93
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 444.95
    ACD/KOC (pH 7.4): 2736.95
    Polar Surface Area: 30 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 276.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  3.889
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1308
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3135
   Biowin6 (MITI Non-Linear Model):   0.1693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4626
 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):  0.000545 Pa (4.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0055 
       Octanol/air (Koa) model:  0.00791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8382 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8152
      Log Koc:  3.911 

 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 = 2.469 (BCF = 294.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+005  hours   (4207 days)
    Half-Life from Model Lake : 1.102E+006  hours   (4.59E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0606          5.26         1000       
   Water     12.5            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  3.9             8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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