ChemSpider 2D Image | N-[4-(5-sec-Butyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide | C27H28N2O3

N-[4-(5-sec-Butyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC27H28N2O3
  • Average mass428.523 Da
  • Monoisotopic mass428.209991 Da
  • ChemSpider ID3824471

More details:

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

Acetamide, 2-(3,5-dimethylphenoxy)-N-[4-[5-(1-methylpropyl)-2-benzoxazolyl]phenyl]- [ACD/Index Name]
N-[4-(5-sec-Butyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(5-sec-Butyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(5-sec-Butyl-1,3-benzoxazol-2-yl)phényl]-2-(3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[4-(5-sec-Butyl-benzooxazol-2-yl)-phenyl]-2-(3,5-dimethyl-phenoxy)-acetamide
N-{4-[5-(butan-2-yl)-1,3-benzoxazol-2-yl]phenyl}-2-(3,5-dimethylphenoxy)acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.8±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50297.25
ACD/KOC (pH 5.5): 80702.78
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50320.73
ACD/KOC (pH 7.4): 80740.45
Polar Surface Area: 64 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 365.5±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.001055
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -12.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0496
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9153  (months      )
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4402
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 19.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  2.37E+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 = 180.7809 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  3.835E+006
      Log Koc:  6.584 

 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 = 4.317 (BCF = 2.076e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+011  hours   (8.677E+009 days)
    Half-Life from Model Lake : 2.272E+012  hours   (9.466E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000859        1.42         1000       
   Water     1.23            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.07e+003 hr

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