ChemSpider 2D Image | 4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(2,6-diethylphenyl)benzamide | C28H26ClN3O3

4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(2,6-diethylphenyl)benzamide

  • Molecular FormulaC28H26ClN3O3
  • Average mass487.977 Da
  • Monoisotopic mass487.166260 Da
  • ChemSpider ID1280528

More details:

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

4-[(1-Benzyl-4-chlor-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(2,6-diethylphenyl)benzamid [German] [ACD/IUPAC Name]
4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(2,6-diethylphenyl)benzamide [ACD/IUPAC Name]
4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(2,6-diéthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[4-chloro-2,5-dihydro-2,5-dioxo-1-(phenylmethyl)-1H-pyrrol-3-yl]amino]-N-(2,6-diethylphenyl)- [ACD/Index Name]
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,6-diethylphenyl)benzamide
785846-55-1 [RN]
N-(2,6-diethylphenyl)(4-{[4-chloro-2,5-dioxo-1-benzylazolin-3-yl]amino}phenyl)carboxamide

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

ZINC01785874 [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: 571.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.2±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2210.23
ACD/KOC (pH 5.5): 8620.76
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2210.23
ACD/KOC (pH 7.4): 8620.75
Polar Surface Area: 79 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 368.4±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-018  (Modified Grain method)
    Subcooled liquid VP: 4.45E-015 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):  0.01576
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034388 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.785E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -16.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6177
   Biowin2 (Non-Linear Model)     :   0.1155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8373
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3613
 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):  5.93E-013 Pa (4.45E-015 mm Hg)
  Log Koa (Koawin est  ): 21.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+006 
       Octanol/air (Koa) model:  2.24E+009 
   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 =  84.8913 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   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    :  5.934E+005
      Log Koc:  5.773 

 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 = 3.569 (BCF = 3703)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+015  hours   (5.795E+013 days)
    Half-Life from Model Lake : 1.517E+016  hours   (6.321E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.000613        3.02         1000       
   Water     1.92            4.32e+003    1000       
   Soil      69.5            8.64e+003    1000       
   Sediment  28.6            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

Click to predict properties on the Chemicalize site


Advertisement