ChemSpider 2D Image | Ethyl 5-benzoyl-2-[(4-chlorophenyl)amino]-1H-pyrrole-3-carboxylate | C20H17ClN2O3

Ethyl 5-benzoyl-2-[(4-chlorophenyl)amino]-1H-pyrrole-3-carboxylate

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID1227020

More details:






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

1H-Pyrrole-3-carboxylic acid, 5-benzoyl-2-[(4-chlorophenyl)amino]-, ethyl ester [ACD/Index Name]
5-Benzoyl-2-[(4-chlorophényl)amino]-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-benzoyl-2-[(4-chlorophenyl)amino]-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-benzoyl-2-[(4-chlorphenyl)amino]-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
122380-02-3 [RN]
ethyl 5-benzoyl-2-(4-chloroanilino)-1H-pyrrole-3-carboxylate
ETHYL-5-BENZOYL-2-(4-CHLOROANILINO)-1H-PYRROLE-3-CARBOXYLATE
MFCD00171827 [MDL number]

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

Bionet1_000899 [DBID]
ZINC01400268 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 579.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.2±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3649.86
    ACD/KOC (pH 5.5): 12342.58
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3651.76
    ACD/KOC (pH 7.4): 12349.02
    Polar Surface Area: 71 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 278.3±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) =  4.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  502.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
        Subcooled liquid VP: 2.4E-008 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):  1.65
           log Kow used: 4.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.2933 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.04E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.912E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.05  (KowWin est)
      Log Kaw used:  -12.782  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.832
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4649
       Biowin2 (Non-Linear Model)     :   0.3262
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1823  (months      )
       Biowin4 (Primary Survey Model) :   3.2535  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0569
       Biowin6 (MITI Non-Linear Model):   0.0096
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8537
     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):  3.2E-006 Pa (2.4E-008 mm Hg)
      Log Koa (Koawin est  ): 16.832
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.937 
           Octanol/air (Koa) model:  1.67E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.971 
           Mackay model           :  0.987 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.3966 E-12 cm3/molecule-sec
          Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.025 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9520
          Log Koc:  3.979 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.580 (BCF = 38.02)
           log Kow used: 4.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.783E+011  hours   (1.16E+010 days)
        Half-Life from Model Lake : 3.036E+012  hours   (1.265E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              32.40  percent
        Total biodegradation:        0.34  percent
        Total sludge adsorption:    32.06  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       9.97e-007       4.05         1000       
       Water     8.43            1.44e+003    1000       
       Soil      88.7            2.88e+003    1000       
       Sediment  2.85            1.3e+004     0          
         Persistence Time: 2.94e+003 hr
    
    
    
    
                        

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