ChemSpider 2D Image | 5-Butyl-2-methyl-1-[2-(2-thienyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide | C23H25F3N2OS

5-Butyl-2-methyl-1-[2-(2-thienyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

  • Molecular FormulaC23H25F3N2OS
  • Average mass434.518 Da
  • Monoisotopic mass434.163971 Da
  • ChemSpider ID2661956

More details:

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

1H-Pyrrole-3-carboxamide, 5-butyl-2-methyl-1-[2-(2-thienyl)ethyl]-4-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-Butyl-2-methyl-1-[2-(2-thienyl)ethyl]-4-[4-(trifluormethyl)phenyl]-1H-pyrrol-3-carboxamid [German] [ACD/IUPAC Name]
5-Butyl-2-methyl-1-[2-(2-thienyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide [ACD/IUPAC Name]
5-Butyl-2-méthyl-1-[2-(2-thiényl)éthyl]-4-[4-(trifluorométhyl)phényl]-1H-pyrrole-3-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10917.80
ACD/KOC (pH 5.5): 27044.94
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10917.80
ACD/KOC (pH 7.4): 27044.94
Polar Surface Area: 76 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 348.8±7.0 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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-012  (Modified Grain method)
    Subcooled liquid VP: 7.42E-010 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):  0.0007557
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -9.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5029
   Biowin2 (Non-Linear Model)     :   0.0714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2655
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3345
 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):  9.89E-008 Pa (7.42E-010 mm Hg)
  Log Koa (Koawin est  ): 16.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.3 
       Octanol/air (Koa) model:  2.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3116 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.83E+006
      Log Koc:  6.993 

 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 = 4.145 (BCF = 1.397e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+008  hours   (5.772E+006 days)
    Half-Life from Model Lake : 1.511E+009  hours   (6.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0039          1.24         1000       
   Water     0.731           4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.8            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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