ChemSpider 2D Image | 2,2-Dimethyl-5-({4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methylene)-1,3-dioxane-4,6-dione | C17H18F3N3O4

2,2-Dimethyl-5-({4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methylene)-1,3-dioxane-4,6-dione

  • Molecular FormulaC17H18F3N3O4
  • Average mass385.338 Da
  • Monoisotopic mass385.124939 Da
  • ChemSpider ID2720953

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]methylene]- [ACD/Index Name]
2,2-Dimethyl-5-({4-[5-(trifluormethyl)-2-pyridinyl]-1-piperazinyl}methylen)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-({4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methylene)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-({4-[5-(trifluorométhyl)-2-pyridinyl]-1-pipérazinyl}méthylène)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
1022052-14-7 [RN]
2,2-DIMETHYL-5-((4-(5-(TRIFLUOROMETHYL)(2-PYRIDYL))PIPERAZINYL)METHYLENE)-1,3-DIOXANE-4,6-DIONE
2,2-DIMETHYL-5-((4-(5-(TRIFLUOROMETHYL)-2-PYRIDINYL)PIPERAZINO)METHYLENE)-1,3-DIOXANE-4,6-DIONE
2,2-dimethyl-5-({4-[5-(trifluoromethyl)(2-pyridyl)]piperazinyl}methylene)-1,3-dioxane-4,6-dione
2,2-dimethyl-5-({4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}methylene)-1,3-dioxane-4,6-dione
2,2-dimethyl-5-({4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methylidene)-1,3-dioxane-4,6-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 567.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 31.76
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 118.03
Polar Surface Area: 72 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 272.7±3.0 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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-008 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):  0.1174
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61865 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -13.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3570
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1792  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7271  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6621
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 20.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  2.66E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0477 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1907
      Log Koc:  3.280 

 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 = 4.273 (BCF = 1.873e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+012  hours   (7.356E+010 days)
    Half-Life from Model Lake : 1.926E+013  hours   (8.025E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       2.44e-008       4.53         1000       
   Water     0.826           4.32e+003    1000       
   Soil      55.8            8.64e+003    1000       
   Sediment  43.4            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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