ChemSpider 2D Image | flupropadine | C20H23F6N

flupropadine

  • Molecular FormulaC20H23F6N
  • Average mass391.394 Da
  • Monoisotopic mass391.173462 Da
  • ChemSpider ID117951

More details:

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

1-[3-[3,5-Bis(trifluoromethyl)phenyl]-2-propynyl]-4-(1,1-dimethylethyl)piperidine
1-{3-[3,5-Bis(trifluormethyl)phenyl]-2-propin-1-yl}-4-(2-methyl-2-propanyl)piperidin [ACD/IUPAC Name]
1-{3-[3,5-Bis(trifluormethyl)phenyl]-2-propin-1-yl}-4-(2-methyl-2-propanyl)piperidin [German] [ACD/IUPAC Name]
1-{3-[3,5-bis(trifluormethyl)phenyl]prop-2-in-1-yl}-4-tert-butylpiperidin
1-{3-[3,5-Bis(trifluoromethyl)phenyl]-2-propyn-1-yl}-4-(2-methyl-2-propanyl)piperidine [ACD/IUPAC Name]
1-{3-[3,5-Bis(trifluorométhyl)phényl]-2-propyn-1-yl}-4-(2-méthyl-2-propanyl)pipéridine [ACD/IUPAC Name]
1-{3-[3,5-Bis(trifluorométhyl)phényl]-2-propyn-1-yl}-4-(2-méthyl-2-propanyl)pipéridine [French] [ACD/IUPAC Name]
1-{3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-yl}-4-tert-butylpiperidine
4-tert-Butyl-1-[3-(a,a,a,a',a',a'-hexafluoro-3,5-xylyl)prop-2-ynyl]piperidine
81613-59-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 361.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.6±27.9 °C
Index of Refraction: 1.486
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 627.73
ACD/KOC (pH 5.5): 984.45
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 25255.90
ACD/KOC (pH 7.4): 39608.19
Polar Surface Area: 3 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 321.2±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  0.03169
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -2.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8688
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8414  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2928  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5126
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 9.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.00076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0142 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.92E+006
      Log Koc:  6.772 

 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 = 4.701 (BCF = 5.018e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.21  hours
    Half-Life from Model Lake :      320.9  hours   (13.37 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          3.99         1000       
   Water     0.827           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

Click to predict properties on the Chemicalize site


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