ChemSpider 2D Image | N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2,2-diphenylacetamide | C26H29NO2

N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC26H29NO2
  • Average mass387.514 Da
  • Monoisotopic mass387.219818 Da
  • ChemSpider ID1496607

More details:

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

Benzeneacetamide, N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-méthylphénoxy)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
329919-67-7 [RN]
MFCD00340550
N-[2-(2-Isopropyl-5-methyl-phenoxy)-ethyl]-2,2-diphenyl-acetamide
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2,2-diphenylacetamide
N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}-2,2-diphenylacetamide
N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-2,2-diphenylacetamide

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

BAS 00395049 [DBID]
ZINC02347494 [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: 593.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8344.71
    ACD/KOC (pH 5.5): 22311.92
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8344.72
    ACD/KOC (pH 7.4): 22311.92
    Polar Surface Area: 38 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 359.8±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.35E-009 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):  0.01298
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3253
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0499  (months      )
   Biowin4 (Primary Survey Model) :   3.3754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9997
 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):  3.13E-007 Pa (2.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57 
       Octanol/air (Koa) model:  7.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5835 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.312E+006
      Log Koc:  6.520 

 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 = 4.214 (BCF = 1.636e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.851E+008  hours   (2.438E+007 days)
    Half-Life from Model Lake : 6.382E+009  hours   (2.659E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.00245         2.41         1000       
   Water     1.76            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  53.5            1.3e+004     0          
     Persistence Time: 5.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement