ChemSpider 2D Image | 2-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-phenylbenzamide | C25H26N2O3

2-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-phenylbenzamide

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID875197

More details:

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

2-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-({[4-(2-Methyl-2-propanyl)phenoxy]acetyl}amino)-N-phenylbenzamide [ACD/IUPAC Name]
2-({2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}amino)-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]-N-phenyl- [ACD/Index Name]
2-({2-[4-(tert-butyl)phenoxy]acetyl}amino)-N-phenylbenzamide
2-[[2-(4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
2-[2-(4-TERT-BUTYLPHENOXY)ACETAMIDO]-N-PHENYLBENZAMIDE
2-[2-(4-tert-Butyl-phenoxy)-acetylamino]-N-phenyl-benzamide
2-[4-(tert-butyl)phenoxy]-N-[2-(N-phenylcarbamoyl)phenyl]acetamide
2-{[(4-tert-butylphenoxy)acetyl]amino}-N-phenylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41104246 [DBID]
ZINC00674738 [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: 554.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.2±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 119.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6960.63
    ACD/KOC (pH 5.5): 19595.62
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6960.60
    ACD/KOC (pH 7.4): 19595.54
    Polar Surface Area: 67 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 336.5±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  0.01085
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -11.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9531  (months      )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6910
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  7.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3078 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.444E+004
      Log Koc:  4.809 

 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 = 4.201 (BCF = 1.587e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.712E+009  hours   (2.797E+008 days)
    Half-Life from Model Lake : 7.322E+010  hours   (3.051E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.0233          4.73         1000       
   Water     1.94            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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