ChemSpider 2D Image | 2-(2,5-Dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide | C16H16F3N3O3

2-(2,5-Dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

  • Molecular FormulaC16H16F3N3O3
  • Average mass355.312 Da
  • Monoisotopic mass355.114380 Da
  • ChemSpider ID3240000

More details:

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

2-(2,5-Dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)-N-(2,2,2-trifluorethyl)acetamid [German] [ACD/IUPAC Name]
2-(2,5-Dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide [ACD/IUPAC Name]
2-(2,5-Dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)-N-(2,2,2-trifluoroéthyl)acétamide [French] [ACD/IUPAC Name]
Spiro[imidazolidine-4,1'(2'H)-naphthalene]-1-acetamide, 3',4'-dihydro-2,5-dioxo-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]
2-(2,5-diketospiro[imidazolidine-4,1'-tetralin]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.40
ACD/KOC (pH 5.5): 234.77
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.19
ACD/KOC (pH 7.4): 231.42
Polar Surface Area: 79 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 244.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  82.29
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1389
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7576
 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):  6.05E-008 Pa (4.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.6 
       Octanol/air (Koa) model:  52.2 
   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 =  15.9987 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.023 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    :  8751
      Log Koc:  3.942 

 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 = 0.963 (BCF = 9.186)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.648E+010  hours   (2.77E+009 days)
    Half-Life from Model Lake : 7.253E+011  hours   (3.022E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000209        16           1000       
   Water     19.2            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 3.48e+003 hr

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