ChemSpider 2D Image | 10H,20H-Bisbenzo[5,6]chromeno[2,3-b:2',3'-f][1,5]diazocine-10,20-dione | C28H14N2O4

10H,20H-Bisbenzo[5,6]chromeno[2,3-b:2',3'-f][1,5]diazocine-10,20-dione

  • Molecular FormulaC28H14N2O4
  • Average mass442.422 Da
  • Monoisotopic mass442.095367 Da
  • ChemSpider ID10578308
  • Double-bond stereo - Double-bond stereo


More details:






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

10H,20H-Bisbenzo[5,6]chromeno[2,3-b:2',3'-f][1,5]diazocin-10,20-dion [German] [ACD/IUPAC Name]
10H,20H-Bisbenzo[5,6]chromeno[2,3-b:2',3'-f][1,5]diazocine-10,20-dione [ACD/IUPAC Name]
10H,20H-Bisbenzo[5,6]chroméno[2,3-b:2',3'-f][1,5]diazocine-10,20-dione [French] [ACD/IUPAC Name]
10H,20H-Bisnaphtho[1',2':5,6]pyrano[2,3-b:2',3'-f][1,5]diazocine-10,20-dione [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 255.7±25.9 °C
Index of Refraction: 1.767
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1219.31
ACD/KOC (pH 5.5): 5631.71
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1219.31
ACD/KOC (pH 7.4): 5631.71
Polar Surface Area: 77 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 300.2±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-015  (Modified Grain method)
    Subcooled liquid VP: 1.99E-012 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):  0.0007288
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1929e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8144
   Biowin2 (Non-Linear Model)     :   0.5785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0602  (months      )
   Biowin4 (Primary Survey Model) :   3.3192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1453
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6579
 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):  2.65E-010 Pa (1.99E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2894 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  5.18E+005
      Log Koc:  5.714 

 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 = 3.192 (BCF = 1556)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.242E+008  hours   (2.601E+007 days)
    Half-Life from Model Lake : 6.809E+009  hours   (2.837E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0183          1.7          1000       
   Water     2.55            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  61.2            1.3e+004     0          
     Persistence Time: 4.06e+003 hr




                    

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