ChemSpider 2D Image | 4-[2-(4-Methoxy-3-nitrophenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5(2H,4H)-dione | C18H14N2O7

4-[2-(4-Methoxy-3-nitrophenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5(2H,4H)-dione

  • Molecular FormulaC18H14N2O7
  • Average mass370.313 Da
  • Monoisotopic mass370.080109 Da
  • ChemSpider ID6334685

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

1,4-Benzoxazepine-3,5(2H,4H)-dione, 4-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]- [ACD/Index Name]
4-[2-(4-Methoxy-3-nitrophenyl)-2-oxoethyl]-1,4-benzoxazepin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
4-[2-(4-Methoxy-3-nitrophenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5(2H,4H)-dione [ACD/IUPAC Name]
4-[2-(4-Méthoxy-3-nitrophényl)-2-oxoéthyl]-1,4-benzoxazépine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
4-(2-(4-methoxy-3-nitrophenyl)-2-oxoethyl)benzo[f][1,4]oxazepine-3,5(2H,4H)-dione
4-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1,4-benzoxazepine-3,5-dione
4-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
903854-89-7 [RN]
AC1OXZZQ
AGN-PC-0M7AM2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06661961 [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: 619.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.4±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.06
    ACD/KOC (pH 5.5): 140.93
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.06
    ACD/KOC (pH 7.4): 140.93
    Polar Surface Area: 119 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 261.9±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-013  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  48.02
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5369
   Biowin2 (Non-Linear Model)     :   0.3285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0725  (months      )
   Biowin4 (Primary Survey Model) :   3.3371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0581
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2554
 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):  1.1E-008 Pa (8.28E-011 mm Hg)
  Log Koa (Koawin est  ): 14.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  272 
       Octanol/air (Koa) model:  207 
   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 =  45.0276 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.851 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    :  155.3
      Log Koc:  2.191 

 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 = -0.100 (BCF = 0.7946)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+011  hours   (2.183E+010 days)
    Half-Life from Model Lake : 5.717E+012  hours   (2.382E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000313        5.7          1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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