ChemSpider 2D Image | N,N-Dimethyl-4-[4-(trifluoromethyl)benzoyl]-1H-pyrrole-2-carboxamide | C15H13F3N2O2

N,N-Dimethyl-4-[4-(trifluoromethyl)benzoyl]-1H-pyrrole-2-carboxamide

  • Molecular FormulaC15H13F3N2O2
  • Average mass310.271 Da
  • Monoisotopic mass310.092926 Da
  • ChemSpider ID2045495

More details:

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

1H-Pyrrole-2-carboxamide, N,N-dimethyl-4-[4-(trifluoromethyl)benzoyl]- [ACD/Index Name]
N,N-Dimethyl-4-[4-(trifluormethyl)benzoyl]-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[4-(trifluoromethyl)benzoyl]-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N,N-Diméthyl-4-[4-(trifluorométhyl)benzoyl]-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
241147-00-2 [RN]
90%
MFCD00141819 [MDL number]
N,N-dimethyl-4-(4-(trifluoromethyl)benzoyl)-1H-pyrrole-2-carboxamide

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

ZINC03069901 [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: 484.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.7±28.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.06
    ACD/KOC (pH 5.5): 339.11
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.06
    ACD/KOC (pH 7.4): 339.11
    Polar Surface Area: 53 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 234.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-006 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):  100.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -11.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2964
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9238  (months      )
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8554
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 14.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6503 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2236
      Log Koc:  3.349 

 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 = 0.288 (BCF = 1.941)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+010  hours   (7.633E+008 days)
    Half-Life from Model Lake : 1.998E+011  hours   (8.326E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       4.17e-007       5.88         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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