ChemSpider 2D Image | N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentanecarboxamide | C25H22N4O5

N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentanecarboxamide

  • Molecular FormulaC25H22N4O5
  • Average mass458.466 Da
  • Monoisotopic mass458.159027 Da
  • ChemSpider ID12899892

More details:

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

Cyclopentanecarboxamide, N-(2-methoxy-5-oxazolo[4,5-b]pyridin-2-ylphenyl)-1-(4-nitrophenyl)- [ACD/Index Name]
N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentanecarboxamide [ACD/IUPAC Name]
N-[2-Méthoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-1-(4-nitrophényl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
1-(4-Nitro-phenyl)-cyclopentanecarboxylic acid (2-methoxy-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amide
908512-23-2 [RN]
N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-1-(4-nitrophenyl)cyclopentanecarboxamide
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 657.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.2±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 125.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1459.54
    ACD/KOC (pH 5.5): 6405.35
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1459.57
    ACD/KOC (pH 7.4): 6405.45
    Polar Surface Area: 123 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 334.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-016  (Modified Grain method)
    Subcooled liquid VP: 8.42E-013 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):  0.1041
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -19.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3824
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6920  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2884
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6160
 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):  1.12E-010 Pa (8.42E-013 mm Hg)
  Log Koa (Koawin est  ): 23.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  6.59E+010 
   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 =  43.2039 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.971 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    :  3.405E+006
      Log Koc:  6.532 

 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 = 2.647 (BCF = 443.6)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.145E+017  hours   (2.561E+016 days)
    Half-Life from Model Lake : 6.704E+018  hours   (2.793E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       7.6e-009        5.94         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

    Click to predict properties on the Chemicalize site


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