ChemSpider 2D Image | 8-Methoxy-1,3-dinitrodibenzo[b,f]oxepine | C15H10N2O6

8-Methoxy-1,3-dinitrodibenzo[b,f]oxepine

  • Molecular FormulaC15H10N2O6
  • Average mass314.250 Da
  • Monoisotopic mass314.053894 Da
  • ChemSpider ID1421314

More details:

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

8-Methoxy-1,3-dinitrodibenzo[b,f]oxepin [German] [ACD/IUPAC Name]
8-Methoxy-1,3-dinitrodibenzo[b,f]oxepine [ACD/IUPAC Name]
8-Méthoxy-1,3-dinitrodibenzo[b,f]oxépine [French] [ACD/IUPAC Name]
Dibenz[b,f]oxepin, 8-methoxy-1,3-dinitro- [ACD/Index Name]
312522-88-6 [RN]
3-methoxy-7,9-dinitrobenzo[b][1]benzoxepine
8-methoxy-1,3-dinitrodibenzo[b,f]oxepin
8-Methoxy-1,3-dinitro-dibenzo[b,f]oxepine
AC1LYFMD
AGN-PC-0K9EKO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1995/0083819 [DBID]
ZINC02186343 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 479.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 213.1±30.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 639.85
    ACD/KOC (pH 5.5): 3549.71
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 639.85
    ACD/KOC (pH 7.4): 3549.71
    Polar Surface Area: 110 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 215.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-009  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  0.0431
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.702E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2517
   Biowin2 (Non-Linear Model)     :   0.1219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0493  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1536
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0602
 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):  6.39E-005 Pa (4.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3905 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.637E+004
      Log Koc:  4.561 

 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 = 2.790 (BCF = 617)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.577E+006  hours   (6.572E+004 days)
    Half-Life from Model Lake : 1.721E+007  hours   (7.17E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00661         0.84         1000       
   Water     8.86            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  9.38            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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