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

ChemSpider 2D Image | N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-2,2,2-trifluoro-N-(4-methoxybenzyl)acetamide  | C20H17F3N2O4

N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-2,2,2-trifluoro-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID535380

More details:






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

Acetamide, N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-2,2,2-trifluor-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dioxo-1-phényl-3-pyrrolidinyl)-2,2,2-trifluoro-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-2,2,2-trifluoro-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
N-(2,5-Dioxo-1-phenyl-pyrrolidin-3-yl)-2,2,2-trifluoro-N-(4-methoxy-benzyl)-acetamide
N-(2,5-dioxo-1-phenylazolidin-3-yl)-2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]acetamide
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2,2,2-trifluoro-N-(4-methoxybenzyl)acetamide

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

A2669/0113676 [DBID]
EU-0086242 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.6±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 96.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.59
ACD/KOC (pH 5.5): 1266.26
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.59
ACD/KOC (pH 7.4): 1266.26
Polar Surface Area: 67 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 287.4±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  118.3
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.870E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -11.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.1554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0720
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3619
 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):  5.13E-008 Pa (3.85E-010 mm Hg)
  Log Koa (Koawin est  ): 13.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.4 
       Octanol/air (Koa) model:  3.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9126 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.235E+004
      Log Koc:  4.627 

 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 = 0.538 (BCF = 3.455)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+010  hours   (6.859E+008 days)
    Half-Life from Model Lake : 1.796E+011  hours   (7.482E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00167         4.28         1000       
   Water     34.5            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 2.2e+003 hr




                    

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