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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{4}'

ChemSpider 2D Image | N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-2-furamide | C20H17F3N2O4

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

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID3259720

More details:






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

2-Furancarboxamide, N-[4-acetyl-2,3-dihydro-5-methyl-2-oxo-1-(phenylmethyl)-3-(trifluoromethyl)-1H-pyrrol-3-yl]- [ACD/Index Name]
N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluormethyl)-2,3-dihydro-1H-pyrrol-3-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[4-Acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]-2-furamide [ACD/IUPAC Name]
N-[4-Acétyl-1-benzyl-5-méthyl-2-oxo-3-(trifluorométhyl)-2,3-dihydro-1H-pyrrol-3-yl]-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid (4-acetyl-1-benzyl-5-methyl-2-oxo-3-trifluoromethyl-2,3-dihydro-1H-pyrrol-3-yl)-amide
N-[3-acetyl-2-methyl-5-oxo-1-benzyl-4-(trifluoromethyl)(2-pyrrolin-4-yl)]-2-furylcarboxamide
N-[4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]furan-2-carboxamide
N-[4-ACETYL-1-BENZYL-5-METHYL-2-OXO-3-(TRIFLUOROMETHYL)PYRROL-3-YL]FURAN-2-CARBOXAMIDE

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

A3379/0143366 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.07
ACD/KOC (pH 5.5): 1128.10
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 115.28
ACD/KOC (pH 7.4): 1007.57
Polar Surface Area: 80 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 290.6±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.81E-009 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):  146.3
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.634 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 :   5.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.691E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4050
   Biowin2 (Non-Linear Model)     :   0.0315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0048
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7375
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 13.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  3.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2319 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.656E+004
      Log Koc:  4.219 

 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 = 0.455 (BCF = 2.853)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+010  hours   (8.582E+008 days)
    Half-Life from Model Lake : 2.247E+011  hours   (9.363E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000286        1.92         1000       
   Water     37.4            4.32e+003    1000       
   Soil      62.5            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr




                    

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