ChemSpider 2D Image | 5,12-Bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetrone | C28H24N2O6

5,12-Bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID2150917

More details:

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

4,8-Ethenopyrrolo[3',4':3,4]cyclobut[1,2-f]isoindole-1,3,5,7(2H,6H)-tetrone, 3a,3b,4,4a,7a,8,8a,8b-octahydro-2,6-bis(2-methoxyphenyl)- [ACD/Index Name]
5,12-Bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-4,6,11,13-tetron [German] [ACD/IUPAC Name]
5,12-Bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone [ACD/IUPAC Name]
5,12-Bis(2-méthoxyphényl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadéc-15-ène-4,6,11,13-tétrone [French] [ACD/IUPAC Name]
2,6-bis(2-methoxyphenyl)octahydro-4,8-ethenopyrrolo[3',4':3,4]cyclobuta[1,2-f]isoindole-1,3,5,7(2H,6H)-tetrone
5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.0<2,8>.0<3,7>.0<10,14>]hexadec-15-ene-4,6,11,13-tetraone

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

A2205/0092833 [DBID]
AG-205/13459204 [DBID]
BAS 01217015 [DBID]
ChemDiv1_002920 [DBID]
EU-0037737 [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: 795.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 435.0±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.25
ACD/KOC (pH 5.5): 209.18
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.25
ACD/KOC (pH 7.4): 209.18
Polar Surface Area: 93 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 345.7±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  773.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-019  (Modified Grain method)
    Subcooled liquid VP: 1.76E-015 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):  274.3
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046478 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-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -16.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.6514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0122  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1603
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4381
 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):  2.35E-013 Pa (1.76E-015 mm Hg)
  Log Koa (Koawin est  ): 17.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+007 
       Octanol/air (Koa) model:  8.57E+004 
   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 = 117.0154 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  1.727E+006
      Log Koc:  6.237 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.619E+015  hours   (1.925E+014 days)
    Half-Life from Model Lake : 5.039E+016  hours   (2.1E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00429         0.845        1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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