ChemSpider 2D Image | 10-(Diphenylmethylene)-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione | C28H20N2O4

10-(Diphenylmethylene)-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

  • Molecular FormulaC28H20N2O4
  • Average mass448.469 Da
  • Monoisotopic mass448.142303 Da
  • ChemSpider ID2352648

More details:

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

10-(Diphenylmethylen)-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
10-(Diphenylmethylene)-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
10-(Diphénylméthylène)-4-(2-nitrophényl)-4-azatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, 8-(diphenylmethylene)-3a,4,7,7a-tetrahydro-2-(2-nitrophenyl)- [ACD/Index Name]
10-(diphenylmethylene)-4-{2-nitrophenyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
320784-59-6 [RN]
JQDOQQPUNXVUDL-UHFFFAOYSA-N

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

AG-205/33175024 [DBID]
BAS 00284546 [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: 703.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±3.0 kJ/mol
    Flash Point: 379.4±32.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 125.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3293.73
    ACD/KOC (pH 5.5): 11469.80
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3293.73
    ACD/KOC (pH 7.4): 11469.80
    Polar Surface Area: 83 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 327.1±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-016  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  0.2006
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4852
   Biowin2 (Non-Linear Model)     :   0.0936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0825  (months      )
   Biowin4 (Primary Survey Model) :   3.1021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2669
 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):  1.02E-010 Pa (7.64E-013 mm Hg)
  Log Koa (Koawin est  ): 13.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+004 
       Octanol/air (Koa) model:  3.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5339 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1084.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.521 Min
   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    :  2.545E+006
      Log Koc:  6.406 

 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 = 2.447 (BCF = 280)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.666E+007  hours   (2.778E+006 days)
    Half-Life from Model Lake : 7.272E+008  hours   (3.03E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000712        0.0249       1000       
   Water     13.3            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  4.95            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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