ChemSpider 2D Image | RCL L209783 | C23H19NO3

RCL L209783

  • Molecular FormulaC23H19NO3
  • Average mass357.402 Da
  • Monoisotopic mass357.136505 Da
  • ChemSpider ID2179747

More details:

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

4-(4-Phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3,5-dion [German] [ACD/IUPAC Name]
4-(4-Phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione [ACD/IUPAC Name]
4-(4-Phénoxyphényl)-4-azatétracyclo[5.3.2.02,6.08,10]dodéc-11-ène-3,5-dione [French] [ACD/IUPAC Name]
4,6-Ethenocycloprop[f]isoindole-1,3(2H,4H)-dione, 3a,4a,5,5a,6,6a-hexahydro-2-(4-phenoxyphenyl)- [ACD/Index Name]
MFCD02189046
RCL L209783
2-(4-phenoxyphenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
2-(4-phenoxyphenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(3aH)-dione
436853-86-0 [RN]
6623-75-2 [RN]

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

EU-0077560 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.3±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.45
    ACD/KOC (pH 5.5): 1474.13
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.45
    ACD/KOC (pH 7.4): 1474.13
    Polar Surface Area: 47 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 268.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-012  (Modified Grain method)
    Subcooled liquid VP: 8.93E-010 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):  2.252
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.875E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8374
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3431
 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):  1.19E-007 Pa (8.93E-010 mm Hg)
  Log Koa (Koawin est  ): 11.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  0.0367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8703 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.077E+004
      Log Koc:  4.610 

 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 = 2.361 (BCF = 229.5)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.095E+005  hours   (2.956E+004 days)
    Half-Life from Model Lake : 7.741E+006  hours   (3.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0393          0.97         1000       
   Water     16.8            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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