ChemSpider 2D Image | 2-(4-tert-butylphenoxy)-N-(4-chloro-3-(5-methylbenzo[d]oxazol-2-yl)phenyl)acetamide | C26H25ClN2O3

2-(4-tert-butylphenoxy)-N-(4-chloro-3-(5-methylbenzo[d]oxazol-2-yl)phenyl)acetamide

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID2005362

More details:

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

2-(4-tert-butylphenoxy)-N-(4-chloro-3-(5-methylbenzo[d]oxazol-2-yl)phenyl)acetamide
Acetamide, N-[4-chloro-3-(5-methyl-2-benzoxazolyl)phenyl]-2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N-[4-Chlor-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-[4-Chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[4-Chloro-3-(5-méthyl-1,3-benzoxazol-2-yl)phényl]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
2-(4-tert-Butyl-phenoxy)-N-[4-chloro-3-(5-methyl-benzooxazol-2-yl)-phenyl]-acetamide
441315-02-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.57
    ACD/LogD (pH 5.5): 6.31
    ACD/BCF (pH 5.5): 36989.63
    ACD/KOC (pH 5.5): 64769.26
    ACD/LogD (pH 7.4): 6.31
    ACD/BCF (pH 7.4): 37002.46
    ACD/KOC (pH 7.4): 64791.74
    Polar Surface Area: 64 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 361.2±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.0006978
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.479E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -12.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5642
   Biowin2 (Non-Linear Model)     :   0.1696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6011  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0536
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8291
 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):  2.67E-009 Pa (2E-011 mm Hg)
  Log Koa (Koawin est  ): 20.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  4.04E+007 
   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 =  51.4586 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.494 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    :  2.928E+006
      Log Koc:  6.467 

 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 = 4.236 (BCF = 1.72e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+011  hours   (1.322E+010 days)
    Half-Life from Model Lake : 3.461E+012  hours   (1.442E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000295        4.99         1000       
   Water     0.616           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

    Click to predict properties on the Chemicalize site


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