ChemSpider 2D Image | N-[2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]pentanamide | C17H16ClN3O2

N-[2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]pentanamide

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID1405842

More details:

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

N-[2-Chlor-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]pentanamid [German] [ACD/IUPAC Name]
N-[2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]pentanamide [ACD/IUPAC Name]
N-[2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-(2-chloro-5-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
347338-74-3 [RN]
N-(2-chloro-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)pentanamide
ZINC03858769

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

ZINC02138836 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.54
    ACD/KOC (pH 5.5): 1819.55
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.54
    ACD/KOC (pH 7.4): 1819.55
    Polar Surface Area: 68 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 252.6±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 8.89E-009 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):  17.84
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7267
   Biowin2 (Non-Linear Model)     :   0.6996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0618
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0260
 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):  1.19E-006 Pa (8.89E-009 mm Hg)
  Log Koa (Koawin est  ): 17.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  5.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4758 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.418E+004
      Log Koc:  4.974 

 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 = 1.700 (BCF = 50.15)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.761E+012  hours   (3.234E+011 days)
    Half-Life from Model Lake : 8.466E+013  hours   (3.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.52e-007       10.5         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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