ChemSpider 2D Image | 4-[(E)-{3-Methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}amino]-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione | C25H23N3O6

4-[(E)-{3-Methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID7841672
  • Double-bond stereo - Double-bond stereo


More details:






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

4,7-Ethano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[[(1E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylene]amino]- [ACD/Index Name]
4-[(E)-{3-Methoxy-4-[(4-nitrobenzyl)oxy]benzyliden}amino]-4-azatricyclo[5.2.2.02,6]undec-8-en-3,5-dion [German] [ACD/IUPAC Name]
4-[(E)-{3-Methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione [ACD/IUPAC Name]
4-[(E)-{3-Méthoxy-4-[(4-nitrobenzyl)oxy]benzylidène}amino]-4-azatricyclo[5.2.2.02,6]undéc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4-{[(E)-{3-Methoxy-4-[(4-nitrobenzyl)oxy]phenyl}methylene]amino}-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
(E)-2-((3-methoxy-4-((4-nitrobenzyl)oxy)benzylidene)amino)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
2-{[(E)-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
331632-98-5 [RN]
4-((1E)-2-{3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl}-1-azavinyl)-4-azatricyclo[5.2.2.0<2,6>]undec-8-ene-3,5-dione
noname

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

A1235/0056797 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.3±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 122.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 114 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 319.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.4028
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4866
   Biowin2 (Non-Linear Model)     :   0.1742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8935  (months      )
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3638
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0269
 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):  1.45E-010 Pa (1.09E-012 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+004 
       Octanol/air (Koa) model:  4.59E+003 
   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 = 154.9755 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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    :  6.813E+005
      Log Koc:  5.833 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+011  hours   (9.178E+009 days)
    Half-Life from Model Lake : 2.403E+012  hours   (1.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0146          0.751        1000       
   Water     12.4            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  1.52            1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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