ChemSpider 2D Image | N-{4-[Acetyl(methyl)amino]phenyl}-2,2-diphenylacetamide | C23H22N2O2

N-{4-[Acetyl(methyl)amino]phenyl}-2,2-diphenylacetamide

  • Molecular FormulaC23H22N2O2
  • Average mass358.433 Da
  • Monoisotopic mass358.168121 Da
  • ChemSpider ID873024

More details:

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

349644-55-9 [RN]
Benzeneacetamide, N-[4-(acetylmethylamino)phenyl]-α-phenyl- [ACD/Index Name]
N-{4-[Acetyl(methyl)amino]phenyl}-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-{4-[Acetyl(methyl)amino]phenyl}-2,2-diphenylacetamide [ACD/IUPAC Name]
N-{4-[Acétyl(méthyl)amino]phényl}-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
AC1LK25M
AGN-PC-0JZBZF
ARONIS003817
benzeneacetamide, N-[4-(acetylmethylamino)phenyl]-a-phenyl-
Benzeneacetamide, N-[4-(acetylmethylamino)phenyl]-α-phenyl-
More...

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

AN-329/14724225 [DBID]
ZINC00670895 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.7±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.89
    ACD/KOC (pH 5.5): 1189.38
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.90
    ACD/KOC (pH 7.4): 1189.45
    Polar Surface Area: 49 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 298.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-012  (Modified Grain method)
    Subcooled liquid VP: 9.18E-010 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):  7.216
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3081
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0051
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4398
 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):  1.22E-007 Pa (9.18E-010 mm Hg)
  Log Koa (Koawin est  ): 13.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  9.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8618 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+005
      Log Koc:  5.043 

 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 = 1.899 (BCF = 79.27)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.39E+008  hours   (3.079E+007 days)
    Half-Life from Model Lake : 8.062E+009  hours   (3.359E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0163          14.4         1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.655           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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