ChemSpider 2D Image | N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]hexanamide | C18H18BrN3O2

N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]hexanamide

  • Molecular FormulaC18H18BrN3O2
  • Average mass388.258 Da
  • Monoisotopic mass387.058228 Da
  • ChemSpider ID1299525

More details:

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

Hexanamide, N-[2-(5-bromo-3-pyridinyl)-5-benzoxazolyl]- [ACD/Index Name]
N-[2-(5-Brom-3-pyridinyl)-1,3-benzoxazol-5-yl]hexanamid [German] [ACD/IUPAC Name]
N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]hexanamide [ACD/IUPAC Name]
N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]hexanamide [French] [ACD/IUPAC Name]
672921-03-8 [RN]
Hexanoic acid [2-(5-bromo-pyridin-3-yl)-benzooxazol-5-yl]-amide
N-[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]hexanamide

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

MLS000050193 [DBID]
SMR000077323 [DBID]
ZINC01851135 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 549.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.3±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1291.70
    ACD/KOC (pH 5.5): 5868.50
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1292.12
    ACD/KOC (pH 7.4): 5870.41
    Polar Surface Area: 68 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 273.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.8408
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.838E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -14.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6164
   Biowin2 (Non-Linear Model)     :   0.2166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.5898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0434
 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):  2.96E-007 Pa (2.22E-009 mm Hg)
  Log Koa (Koawin est  ): 18.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  1.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2207 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.018E+006
      Log Koc:  6.008 

 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 = 2.576 (BCF = 377.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+013  hours   (4.91E+011 days)
    Half-Life from Model Lake : 1.286E+014  hours   (5.356E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       2.75e-007       11.1         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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