ChemSpider 2D Image | 3-Butoxy-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide | C23H21N3O3

3-Butoxy-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID1297992

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

3-Butoxy-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]benzamid [German] [ACD/IUPAC Name]
3-Butoxy-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide [ACD/IUPAC Name]
3-Butoxy-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-butoxy-N-[2-(3-pyridinyl)-5-benzoxazolyl]- [ACD/Index Name]
3-butoxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
3-Butoxy-N-(2-pyridin-3-yl-benzooxazol-5-yl)-benzamide
3-butoxy-N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]benzamide
674356-76-4 [RN]
AC1LUOBZ
AGN-PC-0K76UG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00098710-01 [DBID]
ZINC01838886 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 502.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.6±27.3 °C
    Index of Refraction: 1.643
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 628.53
    ACD/KOC (pH 5.5): 3502.01
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 630.16
    ACD/KOC (pH 7.4): 3511.08
    Polar Surface Area: 77 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 310.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.93E-011 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):  0.4716
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -16.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0869
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2818
 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-008 Pa (8.93E-011 mm Hg)
  Log Koa (Koawin est  ): 20.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  1E+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 =  40.3512 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.181 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    :  2.207E+006
      Log Koc:  6.344 

 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 = 2.807 (BCF = 641.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.311E+014  hours   (2.213E+013 days)
    Half-Life from Model Lake : 5.794E+015  hours   (2.414E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       2.58e-007       6.36         1000       
   Water     9.84            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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