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Search term: 175136-47-7 (Found by approved synonym)
ChemSpider 2D Image | 2-Ethyl-1,4-benzoxazepine-3,5(2H,4H)-dione | C11H11NO3

2-Ethyl-1,4-benzoxazepine-3,5(2H,4H)-dione

  • Molecular FormulaC11H11NO3
  • Average mass205.210 Da
  • Monoisotopic mass205.073898 Da
  • ChemSpider ID2056037

More details:

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

1,4-Benzoxazepine-3,5(2H,4H)-dione, 2-ethyl- [ACD/Index Name]
175136-47-7 [RN]
2-Ethyl-1,4-benzoxazepin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
2-Ethyl-1,4-benzoxazepine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-Éthyl-1,4-benzoxazépine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
2-ETHYL-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPINE-3,5-DIONE
[175136-47-7] [RN]
1,4-BENZOXAZEPINE-3,5(2H,4H)-DIONE,2-ETHYL-
2-ethyl-1,4-benzoxazepine-3,5-dione
2-ETHYL-2,4-DIHYDRO-1,4-BENZOXAZEPINE-3,5-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_002242 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 392.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.0±25.9 °C
    Index of Refraction: 1.529
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.67
    ACD/KOC (pH 5.5): 104.95
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.66
    ACD/KOC (pH 7.4): 104.62
    Polar Surface Area: 55 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 171.6±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  1937
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -6.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.2182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6182
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 8.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  7.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.00607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8296 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.26
      Log Koc:  1.808 

 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 = 0.497 (BCF = 3.137)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+005  hours   (1.253E+004 days)
    Half-Life from Model Lake :  3.28E+006  hours   (1.367E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.149           6.44         1000       
   Water     34.7            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 961 hr

    Click to predict properties on the Chemicalize site


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