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




                    

Click to predict properties on the Chemicalize site






Advertisement