ChemSpider 2D Image | 2-(2-Chlorophenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamide | C22H15ClN2O4

2-(2-Chlorophenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamide

  • Molecular FormulaC22H15ClN2O4
  • Average mass406.819 Da
  • Monoisotopic mass406.072021 Da
  • ChemSpider ID1146090

More details:

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

2-(2-Chlorophenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(2-Chlorphenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-chlorophenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]- [ACD/Index Name]
2-(2-chlorophenoxy)-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
2-(2-Chloro-phenoxy)-N-[4-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-phenyl]-acetamide
383372-55-2 [RN]
AC1LRI7Q
AGN-PC-0K4C3A
AKOS000644758
More...

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

BAS 01907872 [DBID]
ZINC01216112 [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: 624.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.2±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2026.83
    ACD/KOC (pH 5.5): 8101.22
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2027.88
    ACD/KOC (pH 7.4): 8105.44
    Polar Surface Area: 77 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 298.8±7.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-014  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  2.726
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.285E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8877
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1214  (months      )
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9034
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 16.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  3.63E+003 
   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 =  26.5662 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.831 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    :  3.793E+004
      Log Koc:  4.579 

 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 = 2.012 (BCF = 102.9)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+011  hours   (8.979E+009 days)
    Half-Life from Model Lake : 2.351E+012  hours   (9.795E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00237         9.66         1000       
   Water     9.21            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.834           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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