ChemSpider 2D Image | N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide | C17H16BrN3O2

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

  • Molecular FormulaC17H16BrN3O2
  • Average mass374.232 Da
  • Monoisotopic mass373.042572 Da
  • ChemSpider ID2260789

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

N-[2-(5-Brom-3-pyridinyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[2-(5-Bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(5-bromo-3-pyridinyl)-5-benzoxazolyl]-2,2-dimethyl- [ACD/Index Name]
690219-13-7 [RN]
AB01283708-01
AC1MGNRY
AGN-PC-0KNH3S
AKOS000457820
AP-970/43274755
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04555098 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 529.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.1±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 297.01
    ACD/KOC (pH 5.5): 2049.05
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 297.16
    ACD/KOC (pH 7.4): 2050.09
    Polar Surface Area: 68 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 256.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-011  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  3.35
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -14.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3307
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7557  (months      )
   Biowin4 (Primary Survey Model) :   3.1875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0232
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2363
 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):  1.16E-006 Pa (8.68E-009 mm Hg)
  Log Koa (Koawin est  ): 18.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  3.64E+005 
   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 =  16.7408 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.667 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    :  3.701E+005
      Log Koc:  5.568 

 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 = 2.113 (BCF = 129.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+013  hours   (6.403E+011 days)
    Half-Life from Model Lake : 1.677E+014  hours   (6.986E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       5.29e-008       15.3         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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