ChemSpider 2D Image | 4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-cyclohexylbenzamide | C24H24ClN3O3

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

  • Molecular FormulaC24H24ClN3O3
  • Average mass437.919 Da
  • Monoisotopic mass437.150604 Da
  • ChemSpider ID1009560

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-cyclohexylbenzamid [German] [ACD/IUPAC Name]
4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-cyclohexylbenzamide [ACD/IUPAC Name]
4-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-cyclohexylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[4-chloro-2,5-dihydro-2,5-dioxo-1-(phenylmethyl)-1H-pyrrol-3-yl]amino]-N-cyclohexyl- [ACD/Index Name]
(4-{[4-chloro-2,5-dioxo-1-benzylazolin-3-yl]amino}phenyl)-N-cyclohexylcarboxam ide
(4-{[4-chloro-2,5-dioxo-1-benzylazolin-3-yl]amino}phenyl)-N-cyclohexylcarboxamide
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-cyclohexylbenzamide
785846-03-9 [RN]
AGN-PC-0K1VAZ
AHDCCMBDIBMFAF-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 118.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.66
    ACD/KOC (pH 5.5): 1418.63
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.66
    ACD/KOC (pH 7.4): 1418.63
    Polar Surface Area: 79 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 324.9±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-017  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.04657
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.296 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 :   3.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -15.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5322
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8911  (months      )
   Biowin4 (Primary Survey Model) :   3.2172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4913
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2329
 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):  1.89E-011 Pa (1.42E-013 mm Hg)
  Log Koa (Koawin est  ): 21.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+005 
       Octanol/air (Koa) model:  4.39E+008 
   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 =  88.8578 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 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    :  8760
      Log Koc:  3.943 

 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 = 3.431 (BCF = 2695)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.902E+014  hours   (1.626E+013 days)
    Half-Life from Model Lake : 4.257E+015  hours   (1.774E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000157        2.88         1000       
   Water     4.65            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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