ChemSpider 2D Image | N-[2-(4-Pyridinyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C21H15N3O4

N-[2-(4-Pyridinyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID2185702

More details:






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

1,4-Benzodioxin-6-carboxamide, 2,3-dihydro-N-[2-(4-pyridinyl)-5-benzoxazolyl]- [ACD/Index Name]
N-[2-(4-Pyridinyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Pyridinyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[2-(4-Pyridinyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (2-pyridin-4-yl-benzooxazol-5-yl)-amide
381711-16-6 [RN]
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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

BAS 03417443 [DBID]
ZINC04803728 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 514.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.1±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.22
    ACD/KOC (pH 5.5): 436.15
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.27
    ACD/KOC (pH 7.4): 436.85
    Polar Surface Area: 86 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 265.9±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) =  3.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  597.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.45E-013  (Modified Grain method)
        Subcooled liquid VP: 8.61E-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):  11.09
           log Kow used: 3.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.011 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.42E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.085E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.05  (KowWin est)
      Log Kaw used:  -18.005  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.055
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8892
       Biowin2 (Non-Linear Model)     :   0.9629
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9894  (months      )
       Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2066
       Biowin6 (MITI Non-Linear Model):   0.0291
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0710
     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):  1.15E-008 Pa (8.61E-011 mm Hg)
      Log Koa (Koawin est  ): 21.055
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  261 
           Octanol/air (Koa) model:  2.79E+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 =  49.9147 E-12 cm3/molecule-sec
          Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.571 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    :  2.839E+005
          Log Koc:  5.453 
    
     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 = 1.649 (BCF = 44.54)
           log Kow used: 3.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.675E+016  hours   (1.948E+015 days)
        Half-Life from Model Lake :   5.1E+017  hours   (2.125E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.14  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.01  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       2.22e-009       5.14         1000       
       Water     10.5            1.44e+003    1000       
       Soil      89.2            2.88e+003    1000       
       Sediment  0.296           1.3e+004     0          
         Persistence Time: 2.7e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement