Found 12 results

Search term: MF = 'C_{28}H_{16}N_{2}O_{5}'
ChemSpider 2D Image | 2,2'-(Oxydi-2,1-phenylene)bis(4H-3,1-benzoxazin-4-one) | C28H16N2O5

2,2'-(Oxydi-2,1-phenylene)bis(4H-3,1-benzoxazin-4-one)

  • Molecular FormulaC28H16N2O5
  • Average mass460.437 Da
  • Monoisotopic mass460.105927 Da
  • ChemSpider ID2355451

More details:

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

2,2'-(Oxydi-2,1-phenylen)bis(4H-3,1-benzoxazin-4-on) [German] [ACD/IUPAC Name]
2,2'-(Oxydi-2,1-phenylene)bis(4H-3,1-benzoxazin-4-one) [ACD/IUPAC Name]
2,2'-(Oxydi-2,1-phénylène)bis(4H-3,1-benzoxazin-4-one) [French] [ACD/IUPAC Name]
4H-3,1-Benzoxazin-4-one, 2,2'-(oxydi-2,1-phenylene)bis- [ACD/Index Name]
2,2'-(oxydibenzene-2,1-diyl)bis(4H-3,1-benzoxazin-4-one)
2,2'-[oxybis(2,1-phenylene)]bis(4H-3,1-benzoxazin-4-one)
2-[2-[2-(4-oxo-3,1-benzoxazin-2-yl)phenoxy]phenyl]-3,1-benzoxazin-4-one
2-{2-[2-(4-oxobenzo[d]1,3-oxazin-2-yl)phenoxy]phenyl}benzo[d]1,3-oxazin-4-one
301352-98-7 [RN]

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

A0900/0042266 [DBID]
BAS 00333136 [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: 592.0±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 225.9±21.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 128.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3071.31
    ACD/KOC (pH 5.5): 10907.45
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3073.70
    ACD/KOC (pH 7.4): 10915.96
    Polar Surface Area: 87 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 335.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-016  (Modified Grain method)
    Subcooled liquid VP: 3.68E-013 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):  1.912
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.950E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0086
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1691
 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):  4.91E-011 Pa (3.68E-013 mm Hg)
  Log Koa (Koawin est  ): 14.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+004 
       Octanol/air (Koa) model:  68.1 
   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 =  14.0435 E-12 cm3/molecule-sec
      Half-Life =     0.762 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.140 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    :  3.104E+006
      Log Koc:  6.492 

 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 = 1.848 (BCF = 70.42)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.98E+009  hours   (2.908E+008 days)
    Half-Life from Model Lake : 7.614E+010  hours   (3.173E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.305           18.3         1000       
   Water     14.9            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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