ChemSpider 2D Image | N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-nitrophenoxy)acetamide | C25H23N3O6

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

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID1096000

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-nitrophenoxy)- [ACD/Index Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-nitrophenoxy)acetamid [German] [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-nitrophenoxy)acetamide [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-méthoxyphényl]-2-(4-nitrophénoxy)acétamide [French] [ACD/IUPAC Name]
N-{2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}-2-(4-nitrophenoxy)acetamide
695168-94-6 [RN]
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
N-[5-(5-Isopropyl-benzooxazol-2-yl)-2-methoxy-phenyl]-2-(4-nitro-phenoxy)-acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 654.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.8±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 127.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5109.43
    ACD/KOC (pH 5.5): 15699.25
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5115.91
    ACD/KOC (pH 7.4): 15719.19
    Polar Surface Area: 119 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 352.2±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) =  5.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  663.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  289.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.81E-015  (Modified Grain method)
        Subcooled liquid VP: 1.55E-012 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):  0.02225
           log Kow used: 5.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0062483 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.40E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.940E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.11  (KowWin est)
      Log Kaw used:  -16.464  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.574
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7514
       Biowin2 (Non-Linear Model)     :   0.8471
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7645  (months      )
       Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2082
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8382
     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):  2.07E-010 Pa (1.55E-012 mm Hg)
      Log Koa (Koawin est  ): 21.574
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.45E+004 
           Octanol/air (Koa) model:  9.2E+008 
       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 =  45.6646 E-12 cm3/molecule-sec
          Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.811 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    :  6.341E+005
          Log Koc:  5.802 
    
     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 = 3.234 (BCF = 1714)
           log Kow used: 5.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.497E+015  hours   (6.239E+013 days)
        Half-Life from Model Lake : 1.633E+016  hours   (6.806E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:              80.90  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    80.20  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       3.83e-006       5.62         1000       
       Water     5.71            1.44e+003    1000       
       Soil      72.2            2.88e+003    1000       
       Sediment  22.1            1.3e+004     0          
         Persistence Time: 3.64e+003 hr
    
    
    
    
                        

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