ChemSpider 2D Image | 3-[(4-Chloro-1-cyclohexyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(3-methoxyphenyl)benzamide | C24H24ClN3O4

3-[(4-Chloro-1-cyclohexyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(3-methoxyphenyl)benzamide

  • Molecular FormulaC24H24ClN3O4
  • Average mass453.918 Da
  • Monoisotopic mass453.145538 Da
  • ChemSpider ID1335748

More details:

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

3-[(4-Chlor-1-cyclohexyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(3-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
3-[(4-Chloro-1-cyclohexyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(3-methoxyphenyl)benzamide [ACD/IUPAC Name]
3-[(4-Chloro-1-cyclohexyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(3-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(4-chloro-1-cyclohexyl-2,5-dihydro-2,5-dioxo-1H-pyrrol-3-yl)amino]-N-(3-methoxyphenyl)- [ACD/Index Name]
{3-[(4-chloro-1-cyclohexyl-2,5-dioxoazolin-3-yl)amino]phenyl}-N-(3-methoxyphenyl)carboxamide
3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-N-(3-methoxyphenyl)benzamide
808152-65-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.90
ACD/KOC (pH 5.5): 946.21
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.90
ACD/KOC (pH 7.4): 946.21
Polar Surface Area: 88 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 330.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-017  (Modified Grain method)
    Subcooled liquid VP: 6.76E-014 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):  0.2087
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75152 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 :   5.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -16.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5284
   Biowin2 (Non-Linear Model)     :   0.0947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7756  (months      )
   Biowin4 (Primary Survey Model) :   3.2664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2958
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2499
 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):  9.01E-012 Pa (6.76E-014 mm Hg)
  Log Koa (Koawin est  ): 21.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+005 
       Octanol/air (Koa) model:  3.14E+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 = 191.5435 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 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    :  2787
      Log Koc:  3.445 

 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 = 2.752 (BCF = 565.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+015  hours   (9.008E+013 days)
    Half-Life from Model Lake : 2.358E+016  hours   (9.827E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       8.25e-005       1.34         1000       
   Water     7.73            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement