ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(4-phenoxyphenyl)benzamide | C23H23NO2

4-(2-Methyl-2-propanyl)-N-(4-phenoxyphenyl)benzamide

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID588465

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

4-(2-Methyl-2-propanyl)-N-(4-phenoxyphenyl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(4-phenoxyphenyl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(4-phénoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-(4-phenoxyphenyl)- [ACD/Index Name]
[4-(tert-butyl)phenyl]-N-(4-phenoxyphenyl)carboxamide
287943-44-6 [RN]
4-(tert-butyl)-N-(4-phenoxyphenyl)benzamide
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
4-tert-Butyl-N-(4-phenoxy-phenyl)-benzamide
AC1LDUZH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40948728 [DBID]
ZINC00038553 [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: 419.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.4±26.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8726.96
    ACD/KOC (pH 5.5): 23038.79
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8726.94
    ACD/KOC (pH 7.4): 23038.74
    Polar Surface Area: 38 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 305.6±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  0.0134
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -8.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1333  (months      )
   Biowin4 (Primary Survey Model) :   3.4833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1491
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7547 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.022E+004
      Log Koc:  4.604 

 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 = 4.433 (BCF = 2.708e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+007  hours   (6.571E+005 days)
    Half-Life from Model Lake :  1.72E+008  hours   (7.169E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0109          11.8         1000       
   Water     1.49            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

    Click to predict properties on the Chemicalize site


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