ChemSpider 2D Image | N-[2-(2-Methoxyphenoxy)ethyl]-2,2-diphenylacetamide | C23H23NO3

N-[2-(2-Methoxyphenoxy)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC23H23NO3
  • Average mass361.434 Da
  • Monoisotopic mass361.167786 Da
  • ChemSpider ID1486040

More details:

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

Benzeneacetamide, N-[2-(2-methoxyphenoxy)ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(2-Methoxyphenoxy)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(2-Methoxyphenoxy)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(2-Méthoxyphénoxy)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
329919-30-4 [RN]
AC1LZ2OZ
AGN-PC-0KAHAX
CHEMBL1698574
HMS2785H18
MFCD00353449
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0008509.P001 [DBID]
CBMicro_008511 [DBID]
ZINC02325132 [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: 572.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.8±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 433.62
    ACD/KOC (pH 5.5): 2686.88
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 433.62
    ACD/KOC (pH 7.4): 2686.89
    Polar Surface Area: 48 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 317.4±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):  526.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-011  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  2.269
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.992E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -11.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3603
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1991  (months      )
   Biowin4 (Primary Survey Model) :   3.6272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3585
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3844
 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):  7.92E-007 Pa (5.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0483 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.947E+005
      Log Koc:  5.469 

 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 = 216.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+010  hours   (8.526E+008 days)
    Half-Life from Model Lake : 2.232E+011  hours   (9.301E+009 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       5.67e-005       4.58         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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