ChemSpider 2D Image | 4-(4-Methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione | C17H16N2O5

4-(4-Methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

  • Molecular FormulaC17H16N2O5
  • Average mass328.319 Da
  • Monoisotopic mass328.105927 Da
  • ChemSpider ID2145927

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

4-(4-Methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-3,5-dion [German] [ACD/IUPAC Name]
4-(4-Methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione [ACD/IUPAC Name]
4-(4-Méthoxy-2-nitrophényl)-4-azatricyclo[5.2.2.02,6]undéc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Ethano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(4-methoxy-2-nitrophenyl)- [ACD/Index Name]
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
358731-44-9 [RN]
4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.0<2,6>]undec-8-ene-3,5-dione
4-{2-nitro-4-methoxyphenyl}-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
AC1MFFRI
AGN-PC-00HUZV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1474/0065051 [DBID]
AG-205/37007266 [DBID]
ChemDiv1_001381 [DBID]
MLS000570900 [DBID]
SMR000193324 [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: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.63
    ACD/KOC (pH 5.5): 354.77
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.63
    ACD/KOC (pH 7.4): 354.77
    Polar Surface Area: 92 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 234.6±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.91E-009 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):  130.8
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.488E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -7.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4181
   Biowin2 (Non-Linear Model)     :   0.1285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2459  (months      )
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1303
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2049
 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):  5.21E-007 Pa (3.91E-009 mm Hg)
  Log Koa (Koawin est  ): 9.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75 
       Octanol/air (Koa) model:  0.000441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9443 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.443 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1193
      Log Koc:  3.077 

 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 = 0.576 (BCF = 3.768)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+006  hours   (7.095E+004 days)
    Half-Life from Model Lake : 1.858E+007  hours   (7.74E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0432          0.932        1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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