ChemSpider 2D Image | 3,4-Dichloro-N-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide | C25H20Cl2N2O4

3,4-Dichloro-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide

  • Molecular FormulaC25H20Cl2N2O4
  • Average mass483.343 Da
  • Monoisotopic mass482.080017 Da
  • ChemSpider ID2245695

More details:

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

3,4-Dichlor-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]déc-8-én-4-yl)-N-[2-(4-méthylphényl)-2-oxoéthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dichloro-N-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]- [ACD/Index Name]
3,4-dichloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
3,4-dichloro-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide (non-preferred name)

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

MLS000581984 [DBID]
SMR000201195 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 647.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.3±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1151.93
ACD/KOC (pH 5.5): 5407.14
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1151.93
ACD/KOC (pH 7.4): 5407.14
Polar Surface Area: 75 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 322.9±5.0 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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-016  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.0961
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -14.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2141
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7289  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3655
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4834
 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):  4.77E-011 Pa (3.58E-013 mm Hg)
  Log Koa (Koawin est  ): 18.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+004 
       Octanol/air (Koa) model:  1.63E+006 
   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 = 108.3335 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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    :  6.416E+004
      Log Koc:  4.807 

 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 = 2.047 (BCF = 111.5)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.617E+012  hours   (3.174E+011 days)
    Half-Life from Model Lake : 8.309E+013  hours   (3.462E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00124         0.87         1000       
   Water     3.7             4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  8.25            3.89e+004    0          
     Persistence Time: 7.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement