ChemSpider 2D Image | 2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-fluorobenzyl)acetamide | C17H14ClFN2O3

2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-fluorobenzyl)acetamide

  • Molecular FormulaC17H14ClFN2O3
  • Average mass348.756 Da
  • Monoisotopic mass348.067688 Da
  • ChemSpider ID4396696

More details:

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

2-(6-Chlor-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-fluorbenzyl)acetamid [German] [ACD/IUPAC Name]
2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-fluorobenzyl)acetamide [ACD/IUPAC Name]
2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-fluorobenzyl)acétamide [French] [ACD/IUPAC Name]
4H-1,4-Benzoxazine-4-acetamide, 6-chloro-N-[(4-fluorophenyl)methyl]-2,3-dihydro-3-oxo- [ACD/Index Name]
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
2-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(4-fluoro-benzyl)-acetamide
697264-83-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 669.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.5±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.77
    ACD/KOC (pH 5.5): 719.16
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.77
    ACD/KOC (pH 7.4): 719.16
    Polar Surface Area: 59 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 251.7±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  234.6
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16651 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.414E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2669
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2752
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 10.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2684 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1884
      Log Koc:  3.275 

 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 = 0.589 (BCF = 3.879)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.266E+007  hours   (3.861E+006 days)
    Half-Life from Model Lake : 1.011E+009  hours   (4.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0133          1.91         1000       
   Water     34              4.32e+003    1000       
   Soil      65.9            8.64e+003    1000       
   Sediment  0.0994          3.89e+004    0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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