ChemSpider 2D Image | N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-4-(2-methyl-2-propanyl)benzamide | C26H27F3N2O3

N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC26H27F3N2O3
  • Average mass472.499 Da
  • Monoisotopic mass472.197388 Da
  • ChemSpider ID12943858

More details:

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

Benzamide, N-[4-acetyl-2,3-dihydro-5-methyl-2-oxo-1-(phenylmethyl)-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluormethyl)-2,3-dihydro-1H-pyrrol-3-yl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[4-Acétyl-1-benzyl-5-méthyl-2-oxo-3-(trifluorométhyl)-2,3-dihydro-1H-pyrrol-3-yl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-(4-Acetyl-1-benzyl-5-methyl-2-oxo-3-trifluoromethyl-2,3-dihydro-1H-pyrrol-3-yl)-4-tert-butyl-benzamide
N-[3-acetyl-2-methyl-5-oxo-1-benzyl-4-(trifluoromethyl)(2-pyrrolin-4-yl)][4-(tert-butyl)phenyl]carboxamide
N-[4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-4-tert-butylbenzamide
N-[4-ACETYL-1-BENZYL-5-METHYL-2-OXO-3-(TRIFLUOROMETHYL)PYRROL-3-YL]-4-TERT-BUTYLBENZAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11570.68
ACD/KOC (pH 5.5): 28190.44
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11288.93
ACD/KOC (pH 7.4): 27504.00
Polar Surface Area: 66 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 372.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.84E-011 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):  0.2337
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079651 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1895
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4059
 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):  9.12E-009 Pa (6.84E-011 mm Hg)
  Log Koa (Koawin est  ): 15.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  791 
   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 =  72.7303 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   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    :  2.179E+005
      Log Koc:  5.338 

 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 = 2.602 (BCF = 399.6)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.599E+009  hours   (3.583E+008 days)
    Half-Life from Model Lake : 9.381E+010  hours   (3.909E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00442         2.53         1000       
   Water     4.19            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  3.8             3.89e+004    0          
     Persistence Time: 7.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement