ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)-3-phenylpropanamide | C26H22Cl2N2O3

N-(2,4-Dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide

  • Molecular FormulaC26H22Cl2N2O3
  • Average mass481.371 Da
  • Monoisotopic mass480.100739 Da
  • ChemSpider ID2868455

More details:

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

4,6-Ethenocycloprop[f]isoindole-2(1H)-acetamide, N-(2,4-dichlorophenyl)-3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-α-(phenylmethyl)- [ACD/Index Name]
N-(2,4-Dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-2-(3,5-dioxo-4-azatétracyclo[5.3.2.02,6.08,10]dodéc-11-én-4-yl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(2,4-dichlorophenyl)-2-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)-3-phenylpropanamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 733.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.6±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2433.08
ACD/KOC (pH 5.5): 9234.35
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2433.01
ACD/KOC (pH 7.4): 9234.09
Polar Surface Area: 66 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 331.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-017  (Modified Grain method)
    Subcooled liquid VP: 1.04E-013 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):  0.226
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -12.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3996
 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):  1.39E-011 Pa (1.04E-013 mm Hg)
  Log Koa (Koawin est  ): 17.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+005 
       Octanol/air (Koa) model:  3.48E+004 
   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 =  92.4171 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 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    :  3.741E+006
      Log Koc:  6.573 

 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 = 2.564 (BCF = 366.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+011  hours   (1.784E+010 days)
    Half-Life from Model Lake : 4.671E+012  hours   (1.946E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00816         0.92         1000       
   Water     5.88            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  4.7             3.89e+004    0          
     Persistence Time: 4.9e+003 hr

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