ChemSpider 2D Image | 2,3-Dihydro-1,4-benzodioxin-6-yl{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone | C20H19F3N2O3

2,3-Dihydro-1,4-benzodioxin-6-yl{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone

  • Molecular FormulaC20H19F3N2O3
  • Average mass392.372 Da
  • Monoisotopic mass392.134766 Da
  • ChemSpider ID1842244

More details:

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

2,3-Dihydro-1,4-benzodioxin-6-yl{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-6-yl{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-6-yl{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1,4-benzodioxin-6-yl)[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-methanone
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
2,3-dihydro-1,4-benzodioxin-6-yl{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-[3-(trifluoromethyl)phenyl]piperazinyl ketone
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

ZINC03350852 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 540.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±30.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.64
    ACD/KOC (pH 5.5): 1982.79
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 283.70
    ACD/KOC (pH 7.4): 1983.19
    Polar Surface Area: 42 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 292.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-007 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):  57.58
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1849.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -10.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4928  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6435
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  1.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.3409 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  842.6
      Log Koc:  2.926 

 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 = 0.899 (BCF = 7.916)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.27E+009  hours   (9.457E+007 days)
    Half-Life from Model Lake : 2.476E+010  hours   (1.032E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.31e-005       0.862        1000       
   Water     21.2            4.32e+003    1000       
   Soil      78.7            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement