ChemSpider 2D Image | 4-[(4-Chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide | C13H11ClN2O2

4-[(4-Chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide

  • Molecular FormulaC13H11ClN2O2
  • Average mass262.692 Da
  • Monoisotopic mass262.050903 Da
  • ChemSpider ID2044320

More details:

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

1H-Pyrrole-2-carboxamide, 4-[2-(4-chlorophenyl)acetyl]- [ACD/Index Name]
338397-97-0 [RN]
4-[(4-Chlorophenyl)acetyl]-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-[(4-Chlorphenyl)acetyl]-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-[2-(4-Chlorophényl)acétyl]-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
T5MJ BVZ DV1R DG [WLN]
chlorophenylacetylpyrrolecarboxamide

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

ZINC00168290 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 17.00
    ACD/KOC (pH 5.5): 264.41
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 17.00
    ACD/KOC (pH 7.4): 264.41
    Polar Surface Area: 76 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 190.6±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.01E-007 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):  218.4
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1467.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.151E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7117
   Biowin2 (Non-Linear Model)     :   0.5196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2203
 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):  4.01E-005 Pa (3.01E-007 mm Hg)
  Log Koa (Koawin est  ): 16.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0748 
       Octanol/air (Koa) model:  2.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6377 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.7
      Log Koc:  2.726 

 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 = 0.231 (BCF = 1.701)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+012  hours   (9.739E+010 days)
    Half-Life from Model Lake :  2.55E+013  hours   (1.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.69e-008       5.5          1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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