ChemSpider 2D Image | N-(2,4-Difluorophenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide | C16H12F2N2O3

N-(2,4-Difluorophenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

  • Molecular FormulaC16H12F2N2O3
  • Average mass318.275 Da
  • Monoisotopic mass318.081604 Da
  • ChemSpider ID2267609

More details:

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

4H-1,4-Benzoxazine-4-acetamide, N-(2,4-difluorophenyl)-2,3-dihydro-3-oxo- [ACD/Index Name]
N-(2,4-Difluorophenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide [ACD/IUPAC Name]
N-(2,4-Difluorophényl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acétamide [French] [ACD/IUPAC Name]
N-(2,4-Difluorphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamid [German] [ACD/IUPAC Name]
880410-39-9 [RN]
N-(2,4-difluorophenyl)-2-(3-oxo(2H-benzo[e]1,4-oxazaperhydroin-4-yl))acetamide
N-(2,4-difluorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
N-(2,4-Difluoro-phenyl)-2-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide

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

ZINC04842334 [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: 584.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.2±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.47
    ACD/KOC (pH 5.5): 322.94
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.47
    ACD/KOC (pH 7.4): 322.85
    Polar Surface Area: 59 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 221.8±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
    Subcooled liquid VP: 2.65E-008 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):  3526
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -8.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4718
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8837
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 9.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.000306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.0239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9947 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2127
      Log Koc:  3.328 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+007  hours   (6.854E+005 days)
    Half-Life from Model Lake : 1.794E+008  hours   (7.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0244          12.8         1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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