ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide | C24H22N2O2

4-(2-Methyl-2-propanyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide

  • Molecular FormulaC24H22N2O2
  • Average mass370.444 Da
  • Monoisotopic mass370.168121 Da
  • ChemSpider ID355839

More details:

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

4-(2-Methyl-2-propanyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(2-phényl-1,3-benzoxazol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1,1-dimethylethyl)-N-(2-phenyl-5-benzoxazolyl)- [ACD/Index Name]
[4-(tert-butyl)phenyl]-N-(2-phenylbenzoxazol-5-yl)carboxamide
301646-92-4 [RN]
4-tert-butyl-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
4-tert-Butyl-N-(2-phenyl-benzooxazol-5-yl)-benzamide
4-Tert-Butyl-N-(2-phenylbenzoxazole-5-yl)benzamide
AC1L8HTW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2175/0091349 [DBID]
AG-690/36532064 [DBID]
AIDS222993 [DBID]
AIDS-222993 [DBID]
BAS 00290969 [DBID]
EU-0067715 [DBID]
NSC715287 [DBID]
ZINC01659656 [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: 455.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.5±24.0 °C
    Index of Refraction: 1.641
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11227.95
    ACD/KOC (pH 5.5): 27582.24
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11242.68
    ACD/KOC (pH 7.4): 27618.42
    Polar Surface Area: 55 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 310.4±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  0.0288
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.622E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -11.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.6261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1362  (months      )
   Biowin4 (Primary Survey Model) :   3.3701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0959
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2317
 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):  6.79E-008 Pa (5.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.2 
       Octanol/air (Koa) model:  2.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1048 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.917 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    :  3.526E+006
      Log Koc:  6.547 

 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 = 3.996 (BCF = 9912)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.647E+010  hours   (1.52E+009 days)
    Half-Life from Model Lake : 3.978E+011  hours   (1.658E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.000223        9.83         1000       
   Water     2.17            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.38e+003 hr

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