ChemSpider 2D Image | 2-Phenyl-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]acetamide | C20H15N3O2

2-Phenyl-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]acetamide

  • Molecular FormulaC20H15N3O2
  • Average mass329.352 Da
  • Monoisotopic mass329.116425 Da
  • ChemSpider ID765037

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

2-Phenyl-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-Phenyl-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]acetamide [ACD/IUPAC Name]
2-Phényl-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[2-(3-pyridinyl)-5-benzoxazolyl]- [ACD/Index Name]
2-Phenyl-N-(2-(3-pyridyl)benzoxazol-5-yl)acetamide
2-phenyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)acetamide
2-Phenyl-N-(2-pyridin-3-yl-benzooxazol-5-yl)-acetamide
2-phenyl-N-[2-(3-pyridyl)-1,3-benzoxazol-5-yl]acetamide
2-phenyl-N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]acetamide
352666-72-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-778/37151035 [DBID]
BAS 03316564 [DBID]
MLS000061816 [DBID]
SMR000070293 [DBID]
ZINC00444554 [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: 581.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.4±27.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.08
    ACD/KOC (pH 5.5): 899.05
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.41
    ACD/KOC (pH 7.4): 902.26
    Polar Surface Area: 68 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 251.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  18.25
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8291
   Biowin2 (Non-Linear Model)     :   0.8534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1501  (months      )
   Biowin4 (Primary Survey Model) :   3.4956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1317
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1395
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 18.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  1.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4880 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+006
      Log Koc:  6.340 

 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 = 1.694 (BCF = 49.38)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+014  hours   (6.939E+012 days)
    Half-Life from Model Lake : 1.817E+015  hours   (7.57E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.05e-008       10.5         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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