ChemSpider 2D Image | N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-methylphenoxy)acetamide | C26H26N2O4

N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-methylphenoxy)acetamide

  • Molecular FormulaC26H26N2O4
  • Average mass430.496 Da
  • Monoisotopic mass430.189270 Da
  • ChemSpider ID1642178

More details:

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

Acetamide, N-[2-methoxy-5-[5-(1-methylethyl)-2-benzoxazolyl]phenyl]-2-(4-methylphenoxy)- [ACD/Index Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-méthoxyphényl]-2-(4-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}-2-(4-methylphenoxy)acetamide
N-[5-(5-Isopropyl-benzooxazol-2-yl)-2-methoxy-phenyl]-2-p-tolyloxy-acetamide

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

ZINC02844445 [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: 597.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.1±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9359.08
ACD/KOC (pH 5.5): 24212.04
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9371.50
ACD/KOC (pH 7.4): 24244.14
Polar Surface Area: 74 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 356.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.0204
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -14.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1259
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9277  (months      )
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9959
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 19.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  1.77E+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 =  69.4739 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 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    :  8.905E+005
      Log Koc:  5.950 

 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 = 3.796 (BCF = 6250)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.169E+012  hours   (2.154E+011 days)
    Half-Life from Model Lake : 5.639E+013  hours   (2.35E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       4.76e-005       3.7          1000       
   Water     2.83            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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