ChemSpider 2D Image | 1-Isopropyl-7-methyl-4-(4-methylphenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione | C21H25NO2

1-Isopropyl-7-methyl-4-(4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID3324835

More details:

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

1-Isopropyl-7-methyl-4-(4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-3,5-dion [German] [ACD/IUPAC Name]
1-Isopropyl-7-methyl-4-(4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione [ACD/IUPAC Name]
1-Isopropyl-7-méthyl-4-(4-méthylphényl)-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-4-methyl-7-(1-methylethyl)-2-(4-methylphenyl)- [ACD/Index Name]
444336-81-6 [RN]
4-isopropyl-7-methyl-2-(p-tolyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
4-methyl-2-(4-methylphenyl)-7-(propan-2-yl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
7-methyl-1-(methylethyl)-4-(4-methylphenyl)-4-azatricyclo[5.2.2.0<2,6>]undec-8-ene-3,5-dione
MFCD04063806

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

ChemDiv1_017288 [DBID]
EU-0033278 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 219.4±22.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2490.85
    ACD/KOC (pH 5.5): 9390.78
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2490.85
    ACD/KOC (pH 7.4): 9390.78
    Polar Surface Area: 37 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 276.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  3.108
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2804
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9853  (months      )
   Biowin4 (Primary Survey Model) :   3.0057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0132
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2986
 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):  5.59E-006 Pa (4.19E-008 mm Hg)
  Log Koa (Koawin est  ): 8.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4050 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.708E+004
      Log Koc:  4.232 

 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 = 2.419 (BCF = 262.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2521  hours   (105 days)
    Half-Life from Model Lake : 2.765E+004  hours   (1152 days)

 Removal In Wastewater Treatment:
    Total removal:              32.41  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0671          2.92         1000       
   Water     12.5            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  4.23            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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