ChemSpider 2D Image | 2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide | C18H17ClN2O4

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

  • Molecular FormulaC18H17ClN2O4
  • Average mass360.792 Da
  • Monoisotopic mass360.087677 Da
  • ChemSpider ID930644

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-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4H-1,4-Benzoxazine-4-acetamide, 6-chloro-N-(4-ethoxyphenyl)-2,3-dihydro-3-oxo- [ACD/Index Name]
2-(6-chloro-3-keto-1,4-benzoxazin-4-yl)-N-p-phenetyl-acetamide
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
2-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(4-ethoxy-phenyl)-acetamide
663201-50-1 [RN]

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

BAS 08140177 [DBID]
MLS000115731 [DBID]
SMR000092761 [DBID]
ZINC00811666 [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: 671.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 360.0±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.87
    ACD/KOC (pH 5.5): 918.99
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.87
    ACD/KOC (pH 7.4): 919.02
    Polar Surface Area: 68 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 56.1±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  318.1
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.9 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 :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.507E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6692
   Biowin2 (Non-Linear Model)     :   0.5582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0535  (months      )
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1435
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 11.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  0.0658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.3859 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.1
      Log Koc:  2.265 

 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 = 0.404 (BCF = 2.533)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.521E+008  hours   (1.884E+007 days)
    Half-Life from Model Lake : 4.932E+009  hours   (2.055E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0216          1.84         1000       
   Water     37.6            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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