ChemSpider 2D Image | 4-{[(3-Methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione | C19H20N2O2

4-{[(3-Methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

  • Molecular FormulaC19H20N2O2
  • Average mass308.374 Da
  • Monoisotopic mass308.152466 Da
  • ChemSpider ID2506732

More details:

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

4,6-Ethenocycloprop[f]isoindole-1,3(2H,4H)-dione, 3a,4a,5,5a,6,6a-hexahydro-2-[[(3-methylphenyl)amino]methyl]- [ACD/Index Name]
4-{[(3-Methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3,5-dion [German] [ACD/IUPAC Name]
4-{[(3-Methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione [ACD/IUPAC Name]
4-{[(3-Méthylphényl)amino]méthyl}-4-azatétracyclo[5.3.2.02,6.08,10]dodéc-11-ène-3,5-dione [French] [ACD/IUPAC Name]
1005095-15-7 [RN]
2-([(3-MEthylphenyl)amino]methyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(3ah)-dione
2-{[(3-methylphenyl)amino]methyl}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
2-{[(3-methylphenyl)amino]methyl}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(3aH)-dione
4,6-ethenocycloprop[f]isoindole-1,3(2H,4H)-dione, 3a,4a,5,5a,6,6a-hexahydro-2-[[(3-methylphenyl)amino]methyl]
MFCD03274160 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 556.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.5±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.24
    ACD/KOC (pH 5.5): 330.12
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.39
    ACD/KOC (pH 7.4): 332.31
    Polar Surface Area: 49 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 234.5±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-008 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):  87.18
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.866E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -7.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4217
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1325
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1996
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 10.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  0.00286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6456 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8001
      Log Koc:  3.903 

 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 = 1.193 (BCF = 15.6)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+006  hours   (7.093E+004 days)
    Half-Life from Model Lake : 1.857E+007  hours   (7.738E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.028           0.627        1000       
   Water     22.6            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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